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,N-dimethylcyclohexane-1-carboxamide

C29H33ClFN5O2 — CID 54672754

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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide (PubChem CID 54672754) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 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,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 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,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 54672754
• Molecular Formula: C29H33ClFN5O2
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.23
• IUPAC Name: 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,N-dimethylcyclohexane-1-carboxamide
• SMILES: COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C4CCC(C(=O)N(C)C)CC4)nc3C)cc12
• InChI: InChI=1S/C29H33ClFN5O2/c1-16(26-25(38-5)11-10-24(31)27(26)30)22-14-33-28-21(22)12-19(13-32-28)23-15-36(34-17(23)2)20-8-6-18(7-9-20)29(37)35(3)4/h10-16,18,20H,6-9H2,1-5H3,(H,32,33)/t16-,18?,20?/m0/s1
• InChIKey: YENCPCKLRHDACW-VQSBYGRUSA-N
• XLogP: 6.51
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide (CID 54672754) 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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C4CCC(C(=O)N(C)C)CC4)nc3C)cc12.

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,N-dimethylcyclohexane-1-carboxamide?

The InChIKey is YENCPCKLRHDACW-VQSBYGRUSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-16(26-25(38-5)11-10-24(31)27(26)30)22-14-33-28-21(22)12-19(13-32-28)23-15-36(34-17(23)2)20-8-6-18(7-9-20)29(37)35(3)4/h10-16,18,20H,6-9H2,1-5H3,(H,32,33)/t16-,18?,20?/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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 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,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 54672754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).