N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

C19H27N3O2 — CID 99777629

IUPACN-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESC[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C19H27N3O2/c1-13-8-18(2,3)11-19(9-13,12-23)22-16(24)7-14-10-21-17-15(14)5-4-6-20-17/h4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24)/t13-,19+/m0/s1
InChIKeyKMGHLSYRDCRQGK-ORAYPTAESA-N
MW329.44 g/mol
LogP2.80
Rot. Bonds4

About N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (PubChem CID 99777629) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
PubChem CID99777629
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESC[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C19H27N3O2/c1-13-8-18(2,3)11-19(9-13,12-23)22-16(24)7-14-10-21-17-15(14)5-4-6-20-17/h4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24)/t13-,19+/m0/s1
InChIKeyKMGHLSYRDCRQGK-ORAYPTAESA-N
XLogP2.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120530192
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
N-(2-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120602247
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]acetamide
CID 129433190
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]acetamide
CID 129433188
N-(3-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120554411
2,2-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)cyclopropan-1-amine
CID 66415076
4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]pentanoic acid
CID 120535022
N-[(2,5-difluorophenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53144431
(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
CID 100627987
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120947063
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The IUPAC name of N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (CID 99777629) is N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.
What is the SMILES notation for N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The canonical SMILES for N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Cc2c[nH]c3ncccc23)C1.
What is the InChIKey of N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The InChIKey is KMGHLSYRDCRQGK-ORAYPTAESA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13-8-18(2,3)11-19(9-13,12-23)22-16(24)7-14-10-21-17-15(14)5-4-6-20-17/h4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24)/t13-,19+/m0/s1.
What are the key properties of N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide has a molecular weight of 329.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 99777629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).