2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide

C24H19F4N5O — CID 76739437

IUPAC2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2[nH]c(-c3ccc(N4CCC(F)C4)cc3C(F)(F)F)nc12
InChIInChI=1S/C24H19F4N5O/c25-14-8-10-33(13-14)16-6-7-17(19(11-16)24(26,27)28)22-31-20-5-1-4-18(21(20)32-22)23(34)30-15-3-2-9-29-12-15/h1-7,9,11-12,14H,8,10,13H2,(H,30,34)(H,31,32)
InChIKeyITDKYWWSKDCLDP-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.44
Rot. Bonds4

About 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide

2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide (PubChem CID 76739437) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
PubChem CID76739437
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2[nH]c(-c3ccc(N4CCC(F)C4)cc3C(F)(F)F)nc12
InChIInChI=1S/C24H19F4N5O/c25-14-8-10-33(13-14)16-6-7-17(19(11-16)24(26,27)28)22-31-20-5-1-4-18(21(20)32-22)23(34)30-15-3-2-9-29-12-15/h1-7,9,11-12,14H,8,10,13H2,(H,30,34)(H,31,32)
InChIKeyITDKYWWSKDCLDP-UHFFFAOYSA-N
XLogP5.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide (CID 76739437) is 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide is O=C(Nc1cccnc1)c1cccc2[nH]c(-c3ccc(N4CCC(F)C4)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is ITDKYWWSKDCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O/c25-14-8-10-33(13-14)16-6-7-17(19(11-16)24(26,27)28)22-31-20-5-1-4-18(21(20)32-22)23(34)30-15-3-2-9-29-12-15/h1-7,9,11-12,14H,8,10,13H2,(H,30,34)(H,31,32).
What are the key properties of 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 76739437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).