1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide

C22H23F2N3O3 — CID 138672994

IUPAC1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ccnc2c(C(=O)N[C@H]3CCCCC3O)cn(Cc3cccc(F)c3F)c12
InChIInChI=1S/C22H23F2N3O3/c1-30-18-9-10-25-20-14(22(29)26-16-7-2-3-8-17(16)28)12-27(21(18)20)11-13-5-4-6-15(23)19(13)24/h4-6,9-10,12,16-17,28H,2-3,7-8,11H2,1H3,(H,26,29)/t16-,17?/m0/s1
InChIKeyLYCOSFZLIBXPKK-BHWOMJMDSA-N
MW415.44 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide

1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 138672994) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID138672994
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ccnc2c(C(=O)N[C@H]3CCCCC3O)cn(Cc3cccc(F)c3F)c12
InChIInChI=1S/C22H23F2N3O3/c1-30-18-9-10-25-20-14(22(29)26-16-7-2-3-8-17(16)28)12-27(21(18)20)11-13-5-4-6-15(23)19(13)24/h4-6,9-10,12,16-17,28H,2-3,7-8,11H2,1H3,(H,26,29)/t16-,17?/m0/s1
InChIKeyLYCOSFZLIBXPKK-BHWOMJMDSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-7-methoxy-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 146602172
1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312875
1-[(5-chloro-2-pyridinyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 138672333
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772245
N-[(1R,2R)-2-hydroxycyclohexyl]-2,6-dimethoxybenzamide
CID 104928008
5-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-3-methyl-4-oxoimidazo[4,5-c]pyridine-7-carboxamide
CID 162772152
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772163
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312988
N-[(1R,2R)-2-hydroxycyclohexyl]-3-methoxypyridine-4-carboxamide
CID 102739207
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (CID 138672994) is 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is COc1ccnc2c(C(=O)N[C@H]3CCCCC3O)cn(Cc3cccc(F)c3F)c12.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is LYCOSFZLIBXPKK-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-30-18-9-10-25-20-14(22(29)26-16-7-2-3-8-17(16)28)12-27(21(18)20)11-13-5-4-6-15(23)19(13)24/h4-6,9-10,12,16-17,28H,2-3,7-8,11H2,1H3,(H,26,29)/t16-,17?/m0/s1.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 138672994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).