N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide

C26H22F2N6O2S — CID 175679719

IUPACN-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(-c2ccn(C)n2)ncc1C(=O)Nc1nc(C)c(C#CC2CC2)s1
InChIInChI=1S/C26H22F2N6O2S/c1-14-23(7-6-15-4-5-15)37-26(31-14)32-25(35)18-12-29-20(19-8-9-34(2)33-19)10-16(18)17-11-21(24(27)28)30-13-22(17)36-3/h8-13,15,24H,4-5H2,1-3H3,(H,31,32,35)
InChIKeySJYMXSCNZGFPKZ-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.27
Rot. Bonds6

About N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide

N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide (PubChem CID 175679719) has the molecular formula C26H22F2N6O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide
PubChem CID175679719
Molecular FormulaC26H22F2N6O2S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC NameN-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(-c2ccn(C)n2)ncc1C(=O)Nc1nc(C)c(C#CC2CC2)s1
InChIInChI=1S/C26H22F2N6O2S/c1-14-23(7-6-15-4-5-15)37-26(31-14)32-25(35)18-12-29-20(19-8-9-34(2)33-19)10-16(18)17-11-21(24(27)28)30-13-22(17)36-3/h8-13,15,24H,4-5H2,1-3H3,(H,31,32,35)
InChIKeySJYMXSCNZGFPKZ-UHFFFAOYSA-N
XLogP5.27
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide (CID 175679719) is N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(-c2ccn(C)n2)ncc1C(=O)Nc1nc(C)c(C#CC2CC2)s1.
What is the InChIKey of N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide?
The InChIKey is SJYMXSCNZGFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2S/c1-14-23(7-6-15-4-5-15)37-26(31-14)32-25(35)18-12-29-20(19-8-9-34(2)33-19)10-16(18)17-11-21(24(27)28)30-13-22(17)36-3/h8-13,15,24H,4-5H2,1-3H3,(H,31,32,35).
What are the key properties of N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide?
N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylpyrazol-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175679719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).