(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H31F3N4O3S — CID 118282342

IUPAC(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1
InChIInChI=1S/C28H31F3N4O3S/c1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31/h6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36)/t18-,26-/m0/s1
InChIKeyFSIVAJANCGAQGN-QYBDOPJKSA-N
MW560.64 g/mol
LogP5.49
Rot. Bonds8

About (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282342) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282342
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC Name(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1
InChIInChI=1S/C28H31F3N4O3S/c1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31/h6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36)/t18-,26-/m0/s1
InChIKeyFSIVAJANCGAQGN-QYBDOPJKSA-N
XLogP5.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-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-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282342) is (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-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-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is FSIVAJANCGAQGN-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31/h6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36)/t18-,26-/m0/s1.
What are the key properties of (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).