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

C26H34F2N4O3S — CID 118282330

IUPAC(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C26H34F2N4O3S/c1-4-36(34,35)22-6-5-21(29-14-22)13-31-25(33)19-11-20-16-32(24(17(2)3)23(20)30-12-19)15-18-7-9-26(27,28)10-8-18/h5-6,11-12,14,17-18,24H,4,7-10,13,15-16H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyNUAIJYRORBTTPY-DEOSSOPVSA-N
MW520.65 g/mol
LogP4.54
Rot. Bonds8

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

(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282330) has the molecular formula C26H34F2N4O3S and a molecular weight of 520.65 g/mol. Its IUPAC name is (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282330
Molecular FormulaC26H34F2N4O3S
Molecular Weight520.65 g/mol
Exact Mass520.23
IUPAC Name(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C26H34F2N4O3S/c1-4-36(34,35)22-6-5-21(29-14-22)13-31-25(33)19-11-20-16-32(24(17(2)3)23(20)30-12-19)15-18-7-9-26(27,28)10-8-18/h5-6,11-12,14,17-18,24H,4,7-10,13,15-16H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyNUAIJYRORBTTPY-DEOSSOPVSA-N
XLogP4.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-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)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282330) is (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is NUAIJYRORBTTPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34F2N4O3S/c1-4-36(34,35)22-6-5-21(29-14-22)13-31-25(33)19-11-20-16-32(24(17(2)3)23(20)30-12-19)15-18-7-9-26(27,28)10-8-18/h5-6,11-12,14,17-18,24H,4,7-10,13,15-16H2,1-3H3,(H,31,33)/t24-/m0/s1.
What are the key properties of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).