[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone

C27H24F2N6O2 — CID 147267246

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc(C(=O)N6CCCC(F)(F)C6)ccc5C4)c3N)cc2[nH]1
InChIInChI=1S/C27H24F2N6O2/c1-15-32-22-6-5-20(12-23(22)33-15)35-25(30)21(13-31-35)24(36)19-9-16-3-4-17(10-18(16)11-19)26(37)34-8-2-7-27(28,29)14-34/h3-6,10-13H,2,7-9,14,30H2,1H3,(H,32,33)
InChIKeyCPSRCVLGRCMMPK-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.33
Rot. Bonds4

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone (PubChem CID 147267246) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone
PubChem CID147267246
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc(C(=O)N6CCCC(F)(F)C6)ccc5C4)c3N)cc2[nH]1
InChIInChI=1S/C27H24F2N6O2/c1-15-32-22-6-5-20(12-23(22)33-15)35-25(30)21(13-31-35)24(36)19-9-16-3-4-17(10-18(16)11-19)26(37)34-8-2-7-27(28,29)14-34/h3-6,10-13H,2,7-9,14,30H2,1H3,(H,32,33)
InChIKeyCPSRCVLGRCMMPK-UHFFFAOYSA-N
XLogP4.33
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone (CID 147267246) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc(C(=O)N6CCCC(F)(F)C6)ccc5C4)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone?
The InChIKey is CPSRCVLGRCMMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-15-32-22-6-5-20(12-23(22)33-15)35-25(30)21(13-31-35)24(36)19-9-16-3-4-17(10-18(16)11-19)26(37)34-8-2-7-27(28,29)14-34/h3-6,10-13H,2,7-9,14,30H2,1H3,(H,32,33).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone has a molecular weight of 502.53 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 147267246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).