(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone

C27H27F2N5O — CID 172890722

IUPAC(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc3ncn(C4CCN(C(=O)C5(C)CC5(F)F)CC4)c3c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27F2N5O/c1-26(16-27(26,28)29)25(35)33-12-10-20(11-13-33)34-17-30-22-9-8-19(14-23(22)34)21-15-32(2)31-24(21)18-6-4-3-5-7-18/h3-9,14-15,17,20H,10-13,16H2,1-2H3
InChIKeySCDPGJREWXEOBX-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.31
Rot. Bonds4

About (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone

(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 172890722) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
PubChem CID172890722
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc3ncn(C4CCN(C(=O)C5(C)CC5(F)F)CC4)c3c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27F2N5O/c1-26(16-27(26,28)29)25(35)33-12-10-20(11-13-33)34-17-30-22-9-8-19(14-23(22)34)21-15-32(2)31-24(21)18-6-4-3-5-7-18/h3-9,14-15,17,20H,10-13,16H2,1-2H3
InChIKeySCDPGJREWXEOBX-UHFFFAOYSA-N
XLogP5.31
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone (CID 172890722) is (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone is Cn1cc(-c2ccc3ncn(C4CCN(C(=O)C5(C)CC5(F)F)CC4)c3c2)c(-c2ccccc2)n1.
What is the InChIKey of (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is SCDPGJREWXEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-26(16-27(26,28)29)25(35)33-12-10-20(11-13-33)34-17-30-22-9-8-19(14-23(22)34)21-15-32(2)31-24(21)18-6-4-3-5-7-18/h3-9,14-15,17,20H,10-13,16H2,1-2H3.
What are the key properties of (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
(2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 475.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-methylcyclopropyl)-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 172890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).