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

C28H30ClF3N8O — CID 129245351

About 1-[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245351) has the molecular formula C28H30ClF3N8O and a molecular weight of 587.05 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245351
• Molecular Formula: C28H30ClF3N8O
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.22
• IUPAC Name: 1-[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)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(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C28H30ClF3N8O/c1-17(38-8-10-39(11-9-38)24(41)13-28(30,31)32)19-6-7-33-23(12-19)36-27-35-22-5-4-21(25(29)26(22)37-27)20-14-34-40(16-20)15-18-2-3-18/h4-7,12,14,16-18H,2-3,8-11,13,15H2,1H3,(H2,33,35,36,37)
• InChIKey: OUPMFLCJRQYCBJ-UHFFFAOYSA-N
• XLogP: 5.79
• 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	587.05
LogP ≤ 5	5.79
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-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245351) is 1-[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)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(CC5CC5)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-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is OUPMFLCJRQYCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O/c1-17(38-8-10-39(11-9-38)24(41)13-28(30,31)32)19-6-7-33-23(12-19)36-27-35-22-5-4-21(25(29)26(22)37-27)20-14-34-40(16-20)15-18-2-3-18/h4-7,12,14,16-18H,2-3,8-11,13,15H2,1H3,(H2,33,35,36,37).

What are the key properties of 1-[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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 587.05 g/mol, XLogP of 5.79, 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-(cyclopropylmethyl)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 129245351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).