4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C18H22ClN3O — CID 175283473

IUPAC4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)c2cc3c(Cl)cncc3[nH]2)C2C[C@@H]1C(C)(C)C2
InChIInChI=1S/C18H22ClN3O/c1-9-12-4-10(6-18(12,2)3)16(9)22-17(23)14-5-11-13(19)7-20-8-15(11)21-14/h5,7-10,12,16,21H,4,6H2,1-3H3,(H,22,23)/t9-,10?,12-,16+/m0/s1
InChIKeyLUMHQEJXJHHEJW-FEPIWBNNSA-N
MW331.85 g/mol
LogP4.02
Rot. Bonds2

About 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 175283473) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID175283473
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)c2cc3c(Cl)cncc3[nH]2)C2C[C@@H]1C(C)(C)C2
InChIInChI=1S/C18H22ClN3O/c1-9-12-4-10(6-18(12,2)3)16(9)22-17(23)14-5-11-13(19)7-20-8-15(11)21-14/h5,7-10,12,16,21H,4,6H2,1-3H3,(H,22,23)/t9-,10?,12-,16+/m0/s1
InChIKeyLUMHQEJXJHHEJW-FEPIWBNNSA-N
XLogP4.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

5-methoxy-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 175282985
4-chloro-N-(6-silaspiro[5.5]undecan-3-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 156715455
4-chloro-N-(6λ4-thiaspiro[5.5]undecan-3-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 167286917
4,6-dimethyl-N-[(2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]-1H-indole-2-carboxamide
CID 122650312
N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 175283774
4,6-dichloro-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-indole-2-carboxamide
CID 155545377
4,5-dichloro-N-(1,1-dimethylsilinan-4-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 156715348
4,6-dimethyl-N-[(1R,2S)-2-methylcyclohexyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 72713741
4-chloro-N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 170025404
chloro-(4-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)methanol
CID 167286900
4,6-dichloro-1H-indole-2-carboxamide;1,1,3-trimethylcyclohexane
CID 145174605
4,6-dichloro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44555588

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 175283473) is 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is C[C@@H]1[C@@H](NC(=O)c2cc3c(Cl)cncc3[nH]2)C2C[C@@H]1C(C)(C)C2.
What is the InChIKey of 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is LUMHQEJXJHHEJW-FEPIWBNNSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-9-12-4-10(6-18(12,2)3)16(9)22-17(23)14-5-11-13(19)7-20-8-15(11)21-14/h5,7-10,12,16,21H,4,6H2,1-3H3,(H,22,23)/t9-,10?,12-,16+/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 331.85 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 175283473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).