4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide

C28H31ClFN5O2 — CID 54672755

IUPAC4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cnc4[nH]cc([C@H](C)c5c(OC)ccc(F)c5Cl)c4c3)c(C)n2)CC1
InChIInChI=1S/C28H31ClFN5O2/c1-15(25-24(37-4)10-9-23(30)26(25)29)21-13-33-27-20(21)11-18(12-32-27)22-14-35(34-16(22)2)19-7-5-17(6-8-19)28(36)31-3/h9-15,17,19H,5-8H2,1-4H3,(H,31,36)(H,32,33)/t15-,17?,19?/m0/s1
InChIKeyAVGBWDGXKGODOC-DMKPSLHHSA-N
MW524.04 g/mol
LogP6.17
Rot. Bonds6

About 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide

4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 54672755) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID54672755
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cnc4[nH]cc([C@H](C)c5c(OC)ccc(F)c5Cl)c4c3)c(C)n2)CC1
InChIInChI=1S/C28H31ClFN5O2/c1-15(25-24(37-4)10-9-23(30)26(25)29)21-13-33-27-20(21)11-18(12-32-27)22-14-35(34-16(22)2)19-7-5-17(6-8-19)28(36)31-3/h9-15,17,19H,5-8H2,1-4H3,(H,31,36)(H,32,33)/t15-,17?,19?/m0/s1
InChIKeyAVGBWDGXKGODOC-DMKPSLHHSA-N
XLogP6.17
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide (CID 54672755) is 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2cc(-c3cnc4[nH]cc([C@H](C)c5c(OC)ccc(F)c5Cl)c4c3)c(C)n2)CC1.
What is the InChIKey of 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is AVGBWDGXKGODOC-DMKPSLHHSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-15(25-24(37-4)10-9-23(30)26(25)29)21-13-33-27-20(21)11-18(12-32-27)22-14-35(34-16(22)2)19-7-5-17(6-8-19)28(36)31-3/h9-15,17,19H,5-8H2,1-4H3,(H,31,36)(H,32,33)/t15-,17?,19?/m0/s1.
What are the key properties of 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 54672755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).