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

C30H34F5N7O3 — CID 175032436

About 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 175032436) has the molecular formula C30H34F5N7O3 and a molecular weight of 635.64 g/mol. Its IUPAC name is 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 175032436
• Molecular Formula: C30H34F5N7O3
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.26
• IUPAC Name: 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC(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/C30H34F5N7O3/c1-16(2)23-15-41(7-8-45-23)29-37-11-18(12-38-29)25-21(31)10-22(40-6-5-39(4)17(3)13-40)27(26(25)32)42-14-19(28(36)44)20(9-24(42)43)30(33,34)35/h9-12,14,16-17,23H,5-8,13,15H2,1-4H3,(H2,36,44)/t17-,23+/m0/s1
• InChIKey: GIOGVFBXQSCSLC-GAJHUEQPSA-N
• XLogP: 3.69
• TPSA: 109.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	3.69
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-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 175032436) is 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CC(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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is GIOGVFBXQSCSLC-GAJHUEQPSA-N. The full InChI is InChI=1S/C30H34F5N7O3/c1-16(2)23-15-41(7-8-45-23)29-37-11-18(12-38-29)25-21(31)10-22(40-6-5-39(4)17(3)13-40)27(26(25)32)42-14-19(28(36)44)20(9-24(42)43)30(33,34)35/h9-12,14,16-17,23H,5-8,13,15H2,1-4H3,(H2,36,44)/t17-,23+/m0/s1.

What are the key properties of 1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 635.64 g/mol, XLogP of 3.69, 6 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-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 175032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).