N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C30H31F5N6O3S — CID 138458185

IUPACN-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1nc(C(=O)N2CCC=C(c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)cs1
InChIInChI=1S/C30H31F5N6O3S/c1-15-11-41(12-16(2)39(15)4)23-9-21(31)25(18-6-5-7-40(13-18)29(44)22-14-45-17(3)37-22)26(32)27(23)38-28(43)19-10-36-24(42)8-20(19)30(33,34)35/h6,8-10,14-16H,5,7,11-13H2,1-4H3,(H,36,42)(H,38,43)
InChIKeyIKXCBBJAOMYFFV-UHFFFAOYSA-N
MW650.67 g/mol
LogP5.15
Rot. Bonds5

About N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458185) has the molecular formula C30H31F5N6O3S and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-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-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138458185
Molecular FormulaC30H31F5N6O3S
Molecular Weight650.67 g/mol
Exact Mass650.21
IUPAC NameN-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1nc(C(=O)N2CCC=C(c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)cs1
InChIInChI=1S/C30H31F5N6O3S/c1-15-11-41(12-16(2)39(15)4)23-9-21(31)25(18-6-5-7-40(13-18)29(44)22-14-45-17(3)37-22)26(32)27(23)38-28(43)19-10-36-24(42)8-20(19)30(33,34)35/h6,8-10,14-16H,5,7,11-13H2,1-4H3,(H,36,42)(H,38,43)
InChIKeyIKXCBBJAOMYFFV-UHFFFAOYSA-N
XLogP5.15
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-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-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458185) is N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-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-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-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-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1nc(C(=O)N2CCC=C(c3c(F)cc(N4CC(C)N(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)cs1.
What is the InChIKey of N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is IKXCBBJAOMYFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N6O3S/c1-15-11-41(12-16(2)39(15)4)23-9-21(31)25(18-6-5-7-40(13-18)29(44)22-14-45-17(3)37-22)26(32)27(23)38-28(43)19-10-36-24(42)8-20(19)30(33,34)35/h6,8-10,14-16H,5,7,11-13H2,1-4H3,(H,36,42)(H,38,43).
What are the key properties of N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 650.67 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).