[2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

C32H36FN5O2 — CID 145492372

About [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

[2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 145492372) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 145492372
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC2CCCCC2)C1
• InChI: InChI=1S/C32H36FN5O2/c1-34-23-12-13-38(19-23)32(39)26-14-20(16-28(33)30(26)37-22-8-4-3-5-9-22)21-15-25-27(18-36-31(25)35-17-21)24-10-6-7-11-29(24)40-2/h6-7,10-11,14-18,22-23,34,37H,3-5,8-9,12-13,19H2,1-2H3,(H,35,36)
• InChIKey: XOZKBWCQTBDOJI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 145492372) is [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC2CCCCC2)C1.

What is the InChIKey of [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is XOZKBWCQTBDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-34-23-12-13-38(19-23)32(39)26-14-20(16-28(33)30(26)37-22-8-4-3-5-9-22)21-15-25-27(18-36-31(25)35-17-21)24-10-6-7-11-29(24)40-2/h6-7,10-11,14-18,22-23,34,37H,3-5,8-9,12-13,19H2,1-2H3,(H,35,36).

What are the key properties of [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

[2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 541.67 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 145492372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).