[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

C25H21F2N7O2 — CID 118481460

IUPAC[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)n4ccc5cc(C(=O)N6CCC(F)(F)C6)ccc54)c3N)cc2[nH]1
InChIInChI=1S/C25H21F2N7O2/c1-14-30-19-4-3-17(11-20(19)31-14)34-22(28)18(12-29-34)24(36)33-8-6-15-10-16(2-5-21(15)33)23(35)32-9-7-25(26,27)13-32/h2-6,8,10-12H,7,9,13,28H2,1H3,(H,30,31)
InChIKeyPGYVALIHRPYKDM-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.76
Rot. Bonds3

About [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 118481460) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID118481460
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)n4ccc5cc(C(=O)N6CCC(F)(F)C6)ccc54)c3N)cc2[nH]1
InChIInChI=1S/C25H21F2N7O2/c1-14-30-19-4-3-17(11-20(19)31-14)34-22(28)18(12-29-34)24(36)33-8-6-15-10-16(2-5-21(15)33)23(35)32-9-7-25(26,27)13-32/h2-6,8,10-12H,7,9,13,28H2,1H3,(H,30,31)
InChIKeyPGYVALIHRPYKDM-UHFFFAOYSA-N
XLogP3.76
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 118481460) is [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is Cc1nc2ccc(-n3ncc(C(=O)n4ccc5cc(C(=O)N6CCC(F)(F)C6)ccc54)c3N)cc2[nH]1.
What is the InChIKey of [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is PGYVALIHRPYKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-14-30-19-4-3-17(11-20(19)31-14)34-22(28)18(12-29-34)24(36)33-8-6-15-10-16(2-5-21(15)33)23(35)32-9-7-25(26,27)13-32/h2-6,8,10-12H,7,9,13,28H2,1H3,(H,30,31).
What are the key properties of [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 489.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]indol-5-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 118481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).