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

C27H30F2N6O3 — CID 146411851

IUPAC5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(C2CC2C(=O)N2CCC(F)(F)C2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C27H30F2N6O3/c1-15(2)35-14-30-33-24(35)21-6-5-7-23(31-21)32-25(36)20-11-17(16(3)10-22(20)38-4)18-12-19(18)26(37)34-9-8-27(28,29)13-34/h5-7,10-11,14-15,18-19H,8-9,12-13H2,1-4H3,(H,31,32,36)
InChIKeyJPYGIFCMBPRDAZ-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.46
Rot. Bonds7

About 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 146411851) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID146411851
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(C2CC2C(=O)N2CCC(F)(F)C2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C27H30F2N6O3/c1-15(2)35-14-30-33-24(35)21-6-5-7-23(31-21)32-25(36)20-11-17(16(3)10-22(20)38-4)18-12-19(18)26(37)34-9-8-27(28,29)13-34/h5-7,10-11,14-15,18-19H,8-9,12-13H2,1-4H3,(H,31,32,36)
InChIKeyJPYGIFCMBPRDAZ-UHFFFAOYSA-N
XLogP4.46
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 146411851) is 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-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-methoxy-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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is COc1cc(C)c(C2CC2C(=O)N2CCC(F)(F)C2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.
What is the InChIKey of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is JPYGIFCMBPRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-15(2)35-14-30-33-24(35)21-6-5-7-23(31-21)32-25(36)20-11-17(16(3)10-22(20)38-4)18-12-19(18)26(37)34-9-8-27(28,29)13-34/h5-7,10-11,14-15,18-19H,8-9,12-13H2,1-4H3,(H,31,32,36).
What are the key properties of 5-[2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropyl]-2-methoxy-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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 524.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 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-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146411851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).