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

C31H36F5N7O3 — CID 138458651

IUPACN-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)C1CN(c2ncc(-c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)cn2)CCO1
InChIInChI=1S/C31H36F5N7O3/c1-16(2)24-15-42(6-7-46-24)30-38-10-19(11-39-30)26-22(32)9-23(43-13-17(3)41(5)18(4)14-43)28(27(26)33)40-29(45)20-12-37-25(44)8-21(20)31(34,35)36/h8-12,16-18,24H,6-7,13-15H2,1-5H3,(H,37,44)(H,40,45)
InChIKeyKFCNIECPIXBHGO-UHFFFAOYSA-N
MW649.67 g/mol
LogP4.77
Rot. Bonds6

About N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458651) has the molecular formula C31H36F5N7O3 and a molecular weight of 649.67 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138458651
Molecular FormulaC31H36F5N7O3
Molecular Weight649.67 g/mol
Exact Mass649.28
IUPAC NameN-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)C1CN(c2ncc(-c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)cn2)CCO1
InChIInChI=1S/C31H36F5N7O3/c1-16(2)24-15-42(6-7-46-24)30-38-10-19(11-39-30)26-22(32)9-23(43-13-17(3)41(5)18(4)14-43)28(27(26)33)40-29(45)20-12-37-25(44)8-21(20)31(34,35)36/h8-12,16-18,24H,6-7,13-15H2,1-5H3,(H,37,44)(H,40,45)
InChIKeyKFCNIECPIXBHGO-UHFFFAOYSA-N
XLogP4.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.67
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355110
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458811
N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458805
N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138458711
N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542237
N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458700
propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458058
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458734
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355044
(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458719
N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458692
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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458651) is N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(C)C1CN(c2ncc(-c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)cn2)CCO1.
What is the InChIKey of N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is KFCNIECPIXBHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F5N7O3/c1-16(2)24-15-42(6-7-46-24)30-38-10-19(11-39-30)26-22(32)9-23(43-13-17(3)41(5)18(4)14-43)28(27(26)33)40-29(45)20-12-37-25(44)8-21(20)31(34,35)36/h8-12,16-18,24H,6-7,13-15H2,1-5H3,(H,37,44)(H,40,45).
What are the key properties of N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 649.67 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).