6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide

C38H31F4N7O3 — CID 123739639

About 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide

6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide (PubChem CID 123739639) has the molecular formula C38H31F4N7O3 and a molecular weight of 709.70 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide
• PubChem CID: 123739639
• Molecular Formula: C38H31F4N7O3
• Molecular Weight: 709.70 g/mol
• Exact Mass: 709.24
• IUPAC Name: 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide
• SMILES: CN(c1cncnc1)c1cc(NC(=O)c2cccc(C(C)(F)F)n2)ccc1F.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1
• InChI: InChI=1S/C19H16F3N5O.C19H15FN2O2/c1-19(21,22)17-5-3-4-15(26-17)18(28)25-12-6-7-14(20)16(8-12)27(2)13-9-23-11-24-10-13;1-13-4-2-5-14(8-13)19(23)22-16-9-15(20)10-18(11-16)24-17-6-3-7-21-12-17/h3-11H,1-2H3,(H,25,28);2-12H,1H3,(H,22,23)
• InChIKey: QBMMGMZMBMOZJY-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.70
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide?

The IUPAC name of 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide (CID 123739639) is 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide.

What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide?

The canonical SMILES for 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide is CN(c1cncnc1)c1cc(NC(=O)c2cccc(C(C)(F)F)n2)ccc1F.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1.

What is the InChIKey of 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide?

The InChIKey is QBMMGMZMBMOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O.C19H15FN2O2/c1-19(21,22)17-5-3-4-15(26-17)18(28)25-12-6-7-14(20)16(8-12)27(2)13-9-23-11-24-10-13;1-13-4-2-5-14(8-13)19(23)22-16-9-15(20)10-18(11-16)24-17-6-3-7-21-12-17/h3-11H,1-2H3,(H,25,28);2-12H,1H3,(H,22,23).

What are the key properties of 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide?

6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide has a molecular weight of 709.70 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide is sourced from PubChem (CID 123739639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).