N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C29H28N6O2 — CID 127038318

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cc(-c4ccncc4)cn3)cc2)c2cccnc12
InChIInChI=1S/C29H28N6O2/c36-27-6-2-1-4-25(27)33-29(37)24-19-34(26-5-3-13-31-28(24)26)17-20-7-9-23(10-8-20)35-18-22(16-32-35)21-11-14-30-15-12-21/h3,5,7-16,18-19,25,27,36H,1-2,4,6,17H2,(H,33,37)/t25-,27-/m0/s1
InChIKeySPYKOYGHUURXMU-BDYUSTAISA-N
MW492.58 g/mol
LogP4.37
Rot. Bonds6

About N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 127038318) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID127038318
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cc(-c4ccncc4)cn3)cc2)c2cccnc12
InChIInChI=1S/C29H28N6O2/c36-27-6-2-1-4-25(27)33-29(37)24-19-34(26-5-3-13-31-28(24)26)17-20-7-9-23(10-8-20)35-18-22(16-32-35)21-11-14-30-15-12-21/h3,5,7-16,18-19,25,27,36H,1-2,4,6,17H2,(H,33,37)/t25-,27-/m0/s1
InChIKeySPYKOYGHUURXMU-BDYUSTAISA-N
XLogP4.37
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Jak-IN-3
CID 68291755
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 71517702
1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 71518047
PF-06764427, >=98% (Hplc)
CID 124203829
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 127038324
2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide
CID 67502777
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937642

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 127038318) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cc(-c4ccncc4)cn3)cc2)c2cccnc12.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is SPYKOYGHUURXMU-BDYUSTAISA-N. The full InChI is InChI=1S/C29H28N6O2/c36-27-6-2-1-4-25(27)33-29(37)24-19-34(26-5-3-13-31-28(24)26)17-20-7-9-23(10-8-20)35-18-22(16-32-35)21-11-14-30-15-12-21/h3,5,7-16,18-19,25,27,36H,1-2,4,6,17H2,(H,33,37)/t25-,27-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 127038318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).