1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C28H30F5N7O3 — CID 175034475

About 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 175034475) has the molecular formula C28H30F5N7O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 175034475
• Molecular Formula: C28H30F5N7O3
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ncc(-c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(-n4cc(C(N)=O)c(C(F)(F)F)cc4=O)c3F)cn2)CCO1
• InChI: InChI=1S/C28H30F5N7O3/c1-15-12-38(5-4-37(15)3)21-9-20(29)23(17-10-35-27(36-11-17)39-6-7-43-16(2)13-39)24(30)25(21)40-14-18(26(34)42)19(8-22(40)41)28(31,32)33/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,34,42)/t15-,16+/m0/s1
• InChIKey: LUIJYJQSAKISJC-JKSUJKDBSA-N
• XLogP: 3.06
• TPSA: 109.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 175034475) is 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2ncc(-c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(-n4cc(C(N)=O)c(C(F)(F)F)cc4=O)c3F)cn2)CCO1.

What is the InChIKey of 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is LUIJYJQSAKISJC-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H30F5N7O3/c1-15-12-38(5-4-37(15)3)21-9-20(29)23(17-10-35-27(36-11-17)39-6-7-43-16(2)13-39)24(30)25(21)40-14-18(26(34)42)19(8-22(40)41)28(31,32)33/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,34,42)/t15-,16+/m0/s1.

What are the key properties of 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 607.58 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 175034475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).