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

C28H28F6N8O — CID 129261665

IUPAC1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H28F6N8O/c1-16(40-6-8-41(9-7-40)23(43)12-28(32,33)34)17-4-5-35-22(10-17)38-26-37-21-3-2-20(24(29)25(21)39-26)18-13-36-42(14-18)15-19-11-27(19,30)31/h2-5,10,13-14,16,19H,6-9,11-12,15H2,1H3,(H2,35,37,38,39)
InChIKeyKNTRPEJGVWBIKI-UHFFFAOYSA-N
MW606.58 g/mol
LogP5.52
Rot. Bonds8

About 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261665) has the molecular formula C28H28F6N8O and a molecular weight of 606.58 g/mol. Its IUPAC name is 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129261665
Molecular FormulaC28H28F6N8O
Molecular Weight606.58 g/mol
Exact Mass606.23
IUPAC Name1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H28F6N8O/c1-16(40-6-8-41(9-7-40)23(43)12-28(32,33)34)17-4-5-35-22(10-17)38-26-37-21-3-2-20(24(29)25(21)39-26)18-13-36-42(14-18)15-19-11-27(19,30)31/h2-5,10,13-14,16,19H,6-9,11-12,15H2,1H3,(H2,35,37,38,39)
InChIKeyKNTRPEJGVWBIKI-UHFFFAOYSA-N
XLogP5.52
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-4-fluoro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261665) is 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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 KNTRPEJGVWBIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N8O/c1-16(40-6-8-41(9-7-40)23(43)12-28(32,33)34)17-4-5-35-22(10-17)38-26-37-21-3-2-20(24(29)25(21)39-26)18-13-36-42(14-18)15-19-11-27(19,30)31/h2-5,10,13-14,16,19H,6-9,11-12,15H2,1H3,(H2,35,37,38,39).
What are the key properties of 1-[4-[1-[2-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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 606.58 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-[[5-[1-[(2,2-difluorocyclopropyl)methyl]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 129261665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).