4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C27H31F3N6O3S — CID 138551620

IUPAC4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C27H31F3N6O3S/c1-16-14-36(5-4-33(16)2)22-12-20(28)18(23-13-31-27(40-23)35-6-8-39-9-7-35)10-21(22)32-26(38)19-15-34(3)24(37)11-17(19)25(29)30/h10-13,15-16,25H,4-9,14H2,1-3H3,(H,32,38)/t16-/m0/s1
InChIKeyXMZRSQJISAITCD-INIZCTEOSA-N
MW576.65 g/mol
LogP3.81
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138551620) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138551620
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C27H31F3N6O3S/c1-16-14-36(5-4-33(16)2)22-12-20(28)18(23-13-31-27(40-23)35-6-8-39-9-7-35)10-21(22)32-26(38)19-15-34(3)24(37)11-17(19)25(29)30/h10-13,15-16,25H,4-9,14H2,1-3H3,(H,32,38)/t16-/m0/s1
InChIKeyXMZRSQJISAITCD-INIZCTEOSA-N
XLogP3.81
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-methyl-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90408803
US11319299, Example 615
CID 164608182
US11319299, Example 616
CID 164608183
US11319299, Example 619
CID 164608186
1-[5-(3-Morpholin-4-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907657
US10130633, Example 12
CID 86293019
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 134530948
US11319299, Example 748
CID 138541647
US11319299, Example 188
CID 138541660
US11319299, Example 184
CID 138541731
US11319299, Example 623
CID 138541743
US11319299, Example 622
CID 138541795

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138551620) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C.
What is the InChIKey of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is XMZRSQJISAITCD-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-16-14-36(5-4-33(16)2)22-12-20(28)18(23-13-31-27(40-23)35-6-8-39-9-7-35)10-21(22)32-26(38)19-15-34(3)24(37)11-17(19)25(29)30/h10-13,15-16,25H,4-9,14H2,1-3H3,(H,32,38)/t16-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138551620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).