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

C28H30F4N8O — CID 129261699

IUPAC1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3c(F)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H30F4N8O/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)
InChIKeyMOVKOVMOUAVERA-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.27
Rot. Bonds8

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

1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261699) has the molecular formula C28H30F4N8O and a molecular weight of 570.60 g/mol. Its IUPAC name is 1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129261699
Molecular FormulaC28H30F4N8O
Molecular Weight570.60 g/mol
Exact Mass570.25
IUPAC Name1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3c(F)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H30F4N8O/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)
InChIKeyMOVKOVMOUAVERA-UHFFFAOYSA-N
XLogP5.27
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261699) is 1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CC(c1ccnc(Nc2nc3c(F)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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is MOVKOVMOUAVERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O/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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 570.60 g/mol, XLogP of 5.27, 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-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).