5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide

C26H27F3N6O3 — CID 146411857

IUPAC5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@H](C)CO)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H27F3N6O3/c1-14-8-20(27)19(9-16(14)17-10-18(17)25(38)34-7-6-26(28,29)12-34)24(37)32-22-5-3-4-21(31-22)23-33-30-13-35(23)15(2)11-36/h3-5,8-9,13,15,17-18,36H,6-7,10-12H2,1-2H3,(H,31,32,37)/t15-,17?,18?/m1/s1
InChIKeyDMPVOBCAOVUPIW-FAEJEUNOSA-N
MW528.54 g/mol
LogP3.56
Rot. Bonds7

About 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide

5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide (PubChem CID 146411857) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound Name5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
PubChem CID146411857
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@H](C)CO)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H27F3N6O3/c1-14-8-20(27)19(9-16(14)17-10-18(17)25(38)34-7-6-26(28,29)12-34)24(37)32-22-5-3-4-21(31-22)23-33-30-13-35(23)15(2)11-36/h3-5,8-9,13,15,17-18,36H,6-7,10-12H2,1-2H3,(H,31,32,37)/t15-,17?,18?/m1/s1
InChIKeyDMPVOBCAOVUPIW-FAEJEUNOSA-N
XLogP3.56
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?
The IUPAC name of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide (CID 146411857) is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@H](C)CO)n2)cc1C1CC1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?
The InChIKey is DMPVOBCAOVUPIW-FAEJEUNOSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-14-8-20(27)19(9-16(14)17-10-18(17)25(38)34-7-6-26(28,29)12-34)24(37)32-22-5-3-4-21(31-22)23-33-30-13-35(23)15(2)11-36/h3-5,8-9,13,15,17-18,36H,6-7,10-12H2,1-2H3,(H,31,32,37)/t15-,17?,18?/m1/s1.
What are the key properties of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?
5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide has a molecular weight of 528.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 146411857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).