2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C23H18F3N7O2 — CID 50939621

IUPAC2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C23H18F3N7O2/c1-11-30-17-5-3-14(8-18(17)31-11)33-21(27)15(9-29-33)20(34)19-7-13-6-12(2-4-16(13)32-19)22(35)28-10-23(24,25)26/h2-9,32H,10,27H2,1H3,(H,28,35)(H,30,31)
InChIKeySSCBEDGUPGJMQZ-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.64
Rot. Bonds5

About 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 50939621) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID50939621
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C23H18F3N7O2/c1-11-30-17-5-3-14(8-18(17)31-11)33-21(27)15(9-29-33)20(34)19-7-13-6-12(2-4-16(13)32-19)22(35)28-10-23(24,25)26/h2-9,32H,10,27H2,1H3,(H,28,35)(H,30,31)
InChIKeySSCBEDGUPGJMQZ-UHFFFAOYSA-N
XLogP3.64
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 50939621) is 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is Cc1nc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)cc2[nH]1.
What is the InChIKey of 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is SSCBEDGUPGJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-11-30-17-5-3-14(8-18(17)31-11)33-21(27)15(9-29-33)20(34)19-7-13-6-12(2-4-16(13)32-19)22(35)28-10-23(24,25)26/h2-9,32H,10,27H2,1H3,(H,28,35)(H,30,31).
What are the key properties of 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 50939621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).