1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C29H32ClF3N8O — CID 129261577

About 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261577) has the molecular formula C29H32ClF3N8O and a molecular weight of 601.08 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261577
• Molecular Formula: C29H32ClF3N8O
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.23
• IUPAC Name: 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C29H32ClF3N8O/c1-18(39-9-11-40(12-10-39)25(42)14-29(31,32)33)20-7-8-34-24(13-20)37-28-36-23-6-5-22(26(30)27(23)38-28)21-15-35-41(17-21)16-19-3-2-4-19/h5-8,13,15,17-19H,2-4,9-12,14,16H2,1H3,(H2,34,36,37,38)
• InChIKey: FPTJFPQYVZOQCC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261577) is 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

What is the InChIKey of 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is FPTJFPQYVZOQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N8O/c1-18(39-9-11-40(12-10-39)25(42)14-29(31,32)33)20-7-8-34-24(13-20)37-28-36-23-6-5-22(26(30)27(23)38-28)21-15-35-41(17-21)16-19-3-2-4-19/h5-8,13,15,17-19H,2-4,9-12,14,16H2,1H3,(H2,34,36,37,38).

What are the key properties of 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 601.08 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).