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

C26H25F2N5O3S — CID 175679737

IUPACN-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(CC(=O)N(C)C)ncc1C(=O)Nc1nc(C)c(C#CC2CC2)s1
InChIInChI=1S/C26H25F2N5O3S/c1-14-22(8-7-15-5-6-15)37-26(31-14)32-25(35)19-12-29-16(10-23(34)33(2)3)9-17(19)18-11-20(24(27)28)30-13-21(18)36-4/h9,11-13,15,24H,5-6,10H2,1-4H3,(H,31,32,35)
InChIKeyRRUCDRVRCGEDAF-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.50
Rot. Bonds7

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

N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 175679737) has the molecular formula C26H25F2N5O3S and a molecular weight of 525.58 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-[2-(dimethylamino)-2-oxoethyl]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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide
PubChem CID175679737
Molecular FormulaC26H25F2N5O3S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC NameN-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(CC(=O)N(C)C)ncc1C(=O)Nc1nc(C)c(C#CC2CC2)s1
InChIInChI=1S/C26H25F2N5O3S/c1-14-22(8-7-15-5-6-15)37-26(31-14)32-25(35)19-12-29-16(10-23(34)33(2)3)9-17(19)18-11-20(24(27)28)30-13-21(18)36-4/h9,11-13,15,24H,5-6,10H2,1-4H3,(H,31,32,35)
InChIKeyRRUCDRVRCGEDAF-UHFFFAOYSA-N
XLogP4.50
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)-2-oxoethyl]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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide (CID 175679737) is N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(dimethylamino)-2-oxoethyl]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-[2-(dimethylamino)-2-oxoethyl]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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(CC(=O)N(C)C)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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide?
The InChIKey is RRUCDRVRCGEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3S/c1-14-22(8-7-15-5-6-15)37-26(31-14)32-25(35)19-12-29-16(10-23(34)33(2)3)9-17(19)18-11-20(24(27)28)30-13-21(18)36-4/h9,11-13,15,24H,5-6,10H2,1-4H3,(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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide?
N-[5-(2-cyclopropylethynyl)-4-methyl-1,3-thiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(dimethylamino)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 175679737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).