4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C21H27ClFN3O3 — CID 160802397

IUPAC4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1(F)CCC(O)(CNC(=O)c2cn(C[C@H]3CCOC3)c3nccc(Cl)c23)CC1
InChIInChI=1S/C21H27ClFN3O3/c1-20(23)4-6-21(28,7-5-20)13-25-19(27)15-11-26(10-14-3-9-29-12-14)18-17(15)16(22)2-8-24-18/h2,8,11,14,28H,3-7,9-10,12-13H2,1H3,(H,25,27)/t14-,20?,21?/m1/s1
InChIKeyLSLASIOXQLSFBA-OZJRSANCSA-N
MW423.92 g/mol
LogP3.49
Rot. Bonds5

About 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 160802397) has the molecular formula C21H27ClFN3O3 and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID160802397
Molecular FormulaC21H27ClFN3O3
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC Name4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1(F)CCC(O)(CNC(=O)c2cn(C[C@H]3CCOC3)c3nccc(Cl)c23)CC1
InChIInChI=1S/C21H27ClFN3O3/c1-20(23)4-6-21(28,7-5-20)13-25-19(27)15-11-26(10-14-3-9-29-12-14)18-17(15)16(22)2-8-24-18/h2,8,11,14,28H,3-7,9-10,12-13H2,1H3,(H,25,27)/t14-,20?,21?/m1/s1
InChIKeyLSLASIOXQLSFBA-OZJRSANCSA-N
XLogP3.49
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol
CID 158861107
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 91479584
8-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(oxolan-3-ylmethyl)indolizine-1-carboxamide
CID 118693032
N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 69082241
2-chloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]furan-3-carboxamide
CID 106686929
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121407315
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-4-chloro-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-(2-cyclopentyl-2-methylpropyl)-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-1-hydroxy-3,4-dimethylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide
CID 159902782
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 138752531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 160802397) is 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CC1(F)CCC(O)(CNC(=O)c2cn(C[C@H]3CCOC3)c3nccc(Cl)c23)CC1.
What is the InChIKey of 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is LSLASIOXQLSFBA-OZJRSANCSA-N. The full InChI is InChI=1S/C21H27ClFN3O3/c1-20(23)4-6-21(28,7-5-20)13-25-19(27)15-11-26(10-14-3-9-29-12-14)18-17(15)16(22)2-8-24-18/h2,8,11,14,28H,3-7,9-10,12-13H2,1H3,(H,25,27)/t14-,20?,21?/m1/s1.
What are the key properties of 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 423.92 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 160802397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).