(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H28F4N4O3S — CID 118282425

IUPAC(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cnc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c(F)c1
InChIInChI=1S/C27H28F4N4O3S/c1-4-39(37,38)21-10-22(28)23(32-12-21)13-34-26(36)18-9-19-15-35(25(16(2)3)24(19)33-11-18)14-17-5-7-20(8-6-17)27(29,30)31/h5-12,16,25H,4,13-15H2,1-3H3,(H,34,36)/t25-/m0/s1
InChIKeyNXKGSLXYYPCRPE-VWLOTQADSA-N
MW564.61 g/mol
LogP5.07
Rot. Bonds8

About (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282425) has the molecular formula C27H28F4N4O3S and a molecular weight of 564.61 g/mol. Its IUPAC name is (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)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-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282425
Molecular FormulaC27H28F4N4O3S
Molecular Weight564.61 g/mol
Exact Mass564.18
IUPAC Name(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cnc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c(F)c1
InChIInChI=1S/C27H28F4N4O3S/c1-4-39(37,38)21-10-22(28)23(32-12-21)13-34-26(36)18-9-19-15-35(25(16(2)3)24(19)33-11-18)14-17-5-7-20(8-6-17)27(29,30)31/h5-12,16,25H,4,13-15H2,1-3H3,(H,34,36)/t25-/m0/s1
InChIKeyNXKGSLXYYPCRPE-VWLOTQADSA-N
XLogP5.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)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-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)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-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282425) is (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)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-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)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-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1cnc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c(F)c1.
What is the InChIKey of (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is NXKGSLXYYPCRPE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28F4N4O3S/c1-4-39(37,38)21-10-22(28)23(32-12-21)13-34-26(36)18-9-19-15-35(25(16(2)3)24(19)33-11-18)14-17-5-7-20(8-6-17)27(29,30)31/h5-12,16,25H,4,13-15H2,1-3H3,(H,34,36)/t25-/m0/s1.
What are the key properties of (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).