[4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

C29H31ClF2N8O — CID 137490132

About [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

[4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 137490132) has the molecular formula C29H31ClF2N8O and a molecular weight of 581.07 g/mol. Its IUPAC name is [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
• PubChem CID: 137490132
• Molecular Formula: C29H31ClF2N8O
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.23
• IUPAC Name: [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
• SMILES: CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C29H31ClF2N8O/c1-17(38-8-10-39(11-9-38)27(41)18-2-3-18)19-6-7-33-24(12-19)36-28-35-23-5-4-22(25(30)26(23)37-28)20-14-34-40(15-20)16-21-13-29(21,31)32/h4-7,12,14-15,17-18,21H,2-3,8-11,13,16H2,1H3,(H2,33,35,36,37)
• InChIKey: FOHCRIJEIGHCEA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?

The IUPAC name of [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (CID 137490132) is [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?

The InChIKey is FOHCRIJEIGHCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N8O/c1-17(38-8-10-39(11-9-38)27(41)18-2-3-18)19-6-7-33-24(12-19)36-28-35-23-5-4-22(25(30)26(23)37-28)20-14-34-40(15-20)16-21-13-29(21,31)32/h4-7,12,14-15,17-18,21H,2-3,8-11,13,16H2,1H3,(H2,33,35,36,37).

What are the key properties of [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?

[4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 581.07 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 137490132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).