6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide

C27H29FN6O3S — CID 59525580

About 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide (PubChem CID 59525580) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 59525580
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
• SMILES: CN(CCc1cnn(C)c1)C(=O)c1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
• InChI: InChI=1S/C27H29FN6O3S/c1-27(2,37)17-8-9-18(20(28)12-17)22-13-19(24(29)35)25(38-22)32-23-7-5-6-21(31-23)26(36)33(3)11-10-16-14-30-34(4)15-16/h5-9,12-15,37H,10-11H2,1-4H3,(H2,29,35)(H,31,32)
• InChIKey: VUNDPURHPYTTPY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide (CID 59525580) is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide is CN(CCc1cnn(C)c1)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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide?

The InChIKey is VUNDPURHPYTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-27(2,37)17-8-9-18(20(28)12-17)22-13-19(24(29)35)25(38-22)32-23-7-5-6-21(31-23)26(36)33(3)11-10-16-14-30-34(4)15-16/h5-9,12-15,37H,10-11H2,1-4H3,(H2,29,35)(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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide?

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.07, 9 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-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 59525580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).