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

C28H29F5N8O — CID 129261339

IUPAC1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H29F5N8O/c1-17(39-6-8-40(9-7-39)25(42)13-28(31,32)33)18-4-5-34-24(11-18)38-26-36-22-3-2-19(10-23(22)37-26)20-14-35-41(15-20)16-21-12-27(21,29)30/h2-5,10-11,14-15,17,21H,6-9,12-13,16H2,1H3,(H2,34,36,37,38)
InChIKeyIJUNYJBVJKJFGT-UHFFFAOYSA-N
MW588.59 g/mol
LogP5.38
Rot. Bonds8

About 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261339) has the molecular formula C28H29F5N8O and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129261339
Molecular FormulaC28H29F5N8O
Molecular Weight588.59 g/mol
Exact Mass588.24
IUPAC Name1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C28H29F5N8O/c1-17(39-6-8-40(9-7-39)25(42)13-28(31,32)33)18-4-5-34-24(11-18)38-26-36-22-3-2-19(10-23(22)37-26)20-14-35-41(15-20)16-21-12-27(21,29)30/h2-5,10-11,14-15,17,21H,6-9,12-13,16H2,1H3,(H2,34,36,37,38)
InChIKeyIJUNYJBVJKJFGT-UHFFFAOYSA-N
XLogP5.38
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261339) is 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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(CC5CC5(F)F)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is IJUNYJBVJKJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N8O/c1-17(39-6-8-40(9-7-39)25(42)13-28(31,32)33)18-4-5-34-24(11-18)38-26-36-22-3-2-19(10-23(22)37-26)20-14-35-41(15-20)16-21-12-27(21,29)30/h2-5,10-11,14-15,17,21H,6-9,12-13,16H2,1H3,(H2,34,36,37,38).
What are the key properties of 1-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]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-[(2,2-difluorocyclopropyl)methyl]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 588.59 g/mol, XLogP of 5.38, 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-[(2,2-difluorocyclopropyl)methyl]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 129261339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).