1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C30H35F3N8O — CID 129261694

IUPAC1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1nn(CC2CC2)c(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C30H35F3N8O/c1-18-28(20(3)41(38-18)17-21-4-5-21)23-6-7-24-25(14-23)36-29(35-24)37-26-15-22(8-9-34-26)19(2)39-10-12-40(13-11-39)27(42)16-30(31,32)33/h6-9,14-15,19,21H,4-5,10-13,16-17H2,1-3H3,(H2,34,35,36,37)
InChIKeyALHHXCCWUIRQPY-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.75
Rot. Bonds8

About 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261694) has the molecular formula C30H35F3N8O and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129261694
Molecular FormulaC30H35F3N8O
Molecular Weight580.66 g/mol
Exact Mass580.29
IUPAC Name1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1nn(CC2CC2)c(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C30H35F3N8O/c1-18-28(20(3)41(38-18)17-21-4-5-21)23-6-7-24-25(14-23)36-29(35-24)37-26-15-22(8-9-34-26)19(2)39-10-12-40(13-11-39)27(42)16-30(31,32)33/h6-9,14-15,19,21H,4-5,10-13,16-17H2,1-3H3,(H2,34,35,36,37)
InChIKeyALHHXCCWUIRQPY-UHFFFAOYSA-N
XLogP5.75
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261694) is 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1nn(CC2CC2)c(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is ALHHXCCWUIRQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O/c1-18-28(20(3)41(38-18)17-21-4-5-21)23-6-7-24-25(14-23)36-29(35-24)37-26-15-22(8-9-34-26)19(2)39-10-12-40(13-11-39)27(42)16-30(31,32)33/h6-9,14-15,19,21H,4-5,10-13,16-17H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 1-[4-[1-[2-[[6-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 580.66 g/mol, XLogP of 5.75, 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-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).