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

C30H34ClF5N8O — CID 137490163

IUPAC1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CCCCC(C)(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C30H34ClF5N8O/c1-19(42-11-13-43(14-12-42)25(45)16-30(34,35)36)20-7-9-37-24(15-20)40-28-39-23-6-5-22(26(31)27(23)41-28)21-17-38-44(18-21)10-4-3-8-29(2,32)33/h5-7,9,15,17-19H,3-4,8,10-14,16H2,1-2H3,(H2,37,39,40,41)
InChIKeyGSNDEXRBCBAECI-UHFFFAOYSA-N
MW653.10 g/mol
LogP7.20
Rot. Bonds11

About 1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)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-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 137490163) has the molecular formula C30H34ClF5N8O and a molecular weight of 653.10 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID137490163
Molecular FormulaC30H34ClF5N8O
Molecular Weight653.10 g/mol
Exact Mass652.25
IUPAC Name1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CCCCC(C)(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C30H34ClF5N8O/c1-19(42-11-13-43(14-12-42)25(45)16-30(34,35)36)20-7-9-37-24(15-20)40-28-39-23-6-5-22(26(31)27(23)41-28)21-17-38-44(18-21)10-4-3-8-29(2,32)33/h5-7,9,15,17-19H,3-4,8,10-14,16H2,1-2H3,(H2,37,39,40,41)
InChIKeyGSNDEXRBCBAECI-UHFFFAOYSA-N
XLogP7.20
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)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-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 137490163) is 1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)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-(5,5-difluorohexyl)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-(5,5-difluorohexyl)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(CCCCC(C)(F)F)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-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is GSNDEXRBCBAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF5N8O/c1-19(42-11-13-43(14-12-42)25(45)16-30(34,35)36)20-7-9-37-24(15-20)40-28-39-23-6-5-22(26(31)27(23)41-28)21-17-38-44(18-21)10-4-3-8-29(2,32)33/h5-7,9,15,17-19H,3-4,8,10-14,16H2,1-2H3,(H2,37,39,40,41).
What are the key properties of 1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)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-(5,5-difluorohexyl)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 653.10 g/mol, XLogP of 7.20, 11 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-(5,5-difluorohexyl)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 137490163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).