6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide

C26H25FN6O3S — CID 59526393

IUPAC6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide
SMILESCN(Cc1cnccn1)C(=O)c1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C26H25FN6O3S/c1-26(2,36)15-7-8-17(19(27)11-15)21-12-18(23(28)34)24(37-21)32-22-6-4-5-20(31-22)25(35)33(3)14-16-13-29-9-10-30-16/h4-13,36H,14H2,1-3H3,(H2,28,34)(H,31,32)
InChIKeyKPYXSPVDAAKLQF-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.08
Rot. Bonds8

About 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 59526393) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide
PubChem CID59526393
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide
SMILESCN(Cc1cnccn1)C(=O)c1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C26H25FN6O3S/c1-26(2,36)15-7-8-17(19(27)11-15)21-12-18(23(28)34)24(37-21)32-22-6-4-5-20(31-22)25(35)33(3)14-16-13-29-9-10-30-16/h4-13,36H,14H2,1-3H3,(H2,28,34)(H,31,32)
InChIKeyKPYXSPVDAAKLQF-UHFFFAOYSA-N
XLogP4.08
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide (CID 59526393) is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide is CN(Cc1cnccn1)C(=O)c1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1.
What is the InChIKey of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is KPYXSPVDAAKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-26(2,36)15-7-8-17(19(27)11-15)21-12-18(23(28)34)24(37-21)32-22-6-4-5-20(31-22)25(35)33(3)14-16-13-29-9-10-30-16/h4-13,36H,14H2,1-3H3,(H2,28,34)(H,31,32).
What are the key properties of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide?
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 59526393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).