N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide

C32H38F4N6O3S — CID 137377292

IUPACN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)C4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H38F4N6O3S/c1-18-14-42(15-19(2)40(18)4)27-13-24(33)21(26-17-46-30(38-26)31(45)41(5)20-9-7-6-8-10-20)11-25(27)37-29(44)22-16-39(3)28(43)12-23(22)32(34,35)36/h11-13,16-20H,6-10,14-15H2,1-5H3,(H,37,44)/t18-,19+
InChIKeySCMNLMDUWQDRHX-KDURUIRLSA-N
MW662.75 g/mol
LogP5.85
Rot. Bonds6

About N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide

N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 137377292) has the molecular formula C32H38F4N6O3S and a molecular weight of 662.75 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID137377292
Molecular FormulaC32H38F4N6O3S
Molecular Weight662.75 g/mol
Exact Mass662.27
IUPAC NameN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)C4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H38F4N6O3S/c1-18-14-42(15-19(2)40(18)4)27-13-24(33)21(26-17-46-30(38-26)31(45)41(5)20-9-7-6-8-10-20)11-25(27)37-29(44)22-16-39(3)28(43)12-23(22)32(34,35)36/h11-13,16-20H,6-10,14-15H2,1-5H3,(H,37,44)/t18-,19+
InChIKeySCMNLMDUWQDRHX-KDURUIRLSA-N
XLogP5.85
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
2-Phenyl-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide
CID 25094945
2-[4-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095481
1-(2,6-Diethylphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
CID 121439609
US11319299, Example 532
CID 164608130
US11319299, Example 524
CID 137376801
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 525
CID 137377422
US11319299, Example 741
CID 137377529
US11319299, Example 749
CID 138541744
US11319299, Example 622
CID 138541795

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide (CID 137377292) is N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)C4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is SCMNLMDUWQDRHX-KDURUIRLSA-N. The full InChI is InChI=1S/C32H38F4N6O3S/c1-18-14-42(15-19(2)40(18)4)27-13-24(33)21(26-17-46-30(38-26)31(45)41(5)20-9-7-6-8-10-20)11-25(27)37-29(44)22-16-39(3)28(43)12-23(22)32(34,35)36/h11-13,16-20H,6-10,14-15H2,1-5H3,(H,37,44)/t18-,19+.
What are the key properties of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 662.75 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 137377292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).