N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C24H31ClN4O — CID 91479584

IUPACN-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(C[C@@H]2CCCN2)c2nccc(Cl)c12
InChIInChI=1S/C24H31ClN4O/c25-20-3-5-27-22-21(20)19(13-29(22)12-18-2-1-4-26-18)23(30)28-14-24-9-15-6-16(10-24)8-17(7-15)11-24/h3,5,13,15-18,26H,1-2,4,6-12,14H2,(H,28,30)/t15?,16?,17?,18-,24?/m0/s1
InChIKeySDWABYRIBHKRRR-JNYXMARXSA-N
MW426.99 g/mol
LogP4.39
Rot. Bonds5

About N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 91479584) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID91479584
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC NameN-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(C[C@@H]2CCCN2)c2nccc(Cl)c12
InChIInChI=1S/C24H31ClN4O/c25-20-3-5-27-22-21(20)19(13-29(22)12-18-2-1-4-26-18)23(30)28-14-24-9-15-6-16(10-24)8-17(7-15)11-24/h3,5,13,15-18,26H,1-2,4,6-12,14H2,(H,28,30)/t15?,16?,17?,18-,24?/m0/s1
InChIKeySDWABYRIBHKRRR-JNYXMARXSA-N
XLogP4.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 69082241
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
CID 121393388
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
N-(1-adamantylmethyl)-3-amino-1-pyrimidin-2-ylpyrazole-4-carboxamide
CID 59579828
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide
CID 18381521
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
1-(4-chlorophenyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512235
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
(2R)-N-(1-adamantylmethyl)pyrrolidine-2-carboxamide
CID 103793910
N-(1-adamantylmethyl)-3-amino-2-chlorobenzamide
CID 20670051
N-(1-adamantylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474036

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 91479584) is N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(C[C@@H]2CCCN2)c2nccc(Cl)c12.
What is the InChIKey of N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is SDWABYRIBHKRRR-JNYXMARXSA-N. The full InChI is InChI=1S/C24H31ClN4O/c25-20-3-5-27-22-21(20)19(13-29(22)12-18-2-1-4-26-18)23(30)28-14-24-9-15-6-16(10-24)8-17(7-15)11-24/h3,5,13,15-18,26H,1-2,4,6-12,14H2,(H,28,30)/t15?,16?,17?,18-,24?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 426.99 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 91479584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).