1-[4-[1-[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C29H33F3N8O — CID 129261618

IUPAC1-[4-[1-[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37)
InChIKeyCCQLYJZEWHWASR-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.52
Rot. Bonds8

About 1-[4-[1-[2-[[6-[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-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261618) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-[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 Name1-[4-[1-[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129261618
Molecular FormulaC29H33F3N8O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name1-[4-[1-[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37)
InChIKeyCCQLYJZEWHWASR-UHFFFAOYSA-N
XLogP5.52
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[6-[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-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261618) is 1-[4-[1-[2-[[6-[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-[[6-[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-[[6-[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(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-[2-[[6-[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 CCQLYJZEWHWASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37).
What are the key properties of 1-[4-[1-[2-[[6-[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-[[6-[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 566.63 g/mol, XLogP of 5.52, 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-[[6-[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 129261618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).