5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C26H27F3N6O2 — CID 146411815

IUPAC5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H27F3N6O2/c1-14(2)35-13-30-33-23(35)21-5-4-6-22(31-21)32-24(36)19-10-16(15(3)9-20(19)27)17-11-18(17)25(37)34-8-7-26(28,29)12-34/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,31,32,36)
InChIKeyKZRJQVKEPZZHTN-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.59
Rot. Bonds6

About 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 146411815) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID146411815
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H27F3N6O2/c1-14(2)35-13-30-33-23(35)21-5-4-6-22(31-21)32-24(36)19-10-16(15(3)9-20(19)27)17-11-18(17)25(37)34-8-7-26(28,29)12-34/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,31,32,36)
InChIKeyKZRJQVKEPZZHTN-UHFFFAOYSA-N
XLogP4.59
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 146411815) is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is KZRJQVKEPZZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-14(2)35-13-30-33-23(35)21-5-4-6-22(31-21)32-24(36)19-10-16(15(3)9-20(19)27)17-11-18(17)25(37)34-8-7-26(28,29)12-34/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,31,32,36).
What are the key properties of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 512.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146411815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).