(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

C30H35F3N4O2 — CID 118282378

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
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N4O2/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/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38)/t28-/m0/s1
InChIKeyPISQANGOCZCULK-NDEPHWFRSA-N
MW540.63 g/mol
LogP5.68
Rot. Bonds10

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282378) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 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.

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
PubChem CID118282378
Molecular FormulaC30H35F3N4O2
Molecular Weight540.63 g/mol
Exact Mass540.27
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
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccccc3OCCN(C)C)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N4O2/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/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38)/t28-/m0/s1
InChIKeyPISQANGOCZCULK-NDEPHWFRSA-N
XLogP5.68
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 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?
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 (CID 118282378) 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.
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?
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 is 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?
The InChIKey is PISQANGOCZCULK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35F3N4O2/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/h5-12,15,17,20,28H,13-14,16,18-19H2,1-4H3,(H,35,38)/t28-/m0/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-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 118282378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).