(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C108H129F12N17O5 — CID 158611555

IUPAC(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N4O2.C26H34F3N5O.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;3*24-/m0000/s1
InChIKeyHWXABCWEBKRUMV-JWWFKZOISA-N
MW1973.31 g/mol
LogP19.54
Rot. Bonds30

About (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158611555) has the molecular formula C108H129F12N17O5 and a molecular weight of 1973.31 g/mol. Its IUPAC name is (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID158611555
Molecular FormulaC108H129F12N17O5
Molecular Weight1973.31 g/mol
Exact Mass1972.02
IUPAC Name(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N4O2.C26H34F3N5O.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;3*24-/m0000/s1
InChIKeyHWXABCWEBKRUMV-JWWFKZOISA-N
XLogP19.54
TPSA216.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001973.31
LogP ≤ 519.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158611555) is (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCN3CCN(C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCCc3ccccn3)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is HWXABCWEBKRUMV-JWWFKZOISA-N. The full InChI is InChI=1S/C30H35F3N4O2.C26H34F3N5O.C26H33F3N4O.C26H27F3N4O/c1-20(2)28-27-24(19-37(28)18-21-9-11-25(12-10-21)30(31,32)33)15-23(17-34-27)29(38)35-16-22-7-5-6-8-26(22)39-14-13-36(3)4;1-18(2)24-23-21(17-34(24)16-19-4-6-22(7-5-19)26(27,28)29)14-20(15-31-23)25(35)30-8-9-33-12-10-32(3)11-13-33;1-17(2)24-23-21(16-33(24)15-19-4-6-22(7-5-19)26(27,28)29)12-20(14-30-23)25(34)31-13-18-8-10-32(3)11-9-18;1-17(2)24-23-20(16-33(24)15-18-6-8-21(9-7-18)26(27,28)29)13-19(14-32-23)25(34)31-12-10-22-5-3-4-11-30-22/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38);4-7,14-15,18,24H,8-13,16-17H2,1-3H3,(H,30,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,31,34);3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3,(H,31,34)/t28-;3*24-/m0000/s1.
What are the key properties of (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1973.31 g/mol, XLogP of 19.54, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158611555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).