N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C26H28F4N6O3S — CID 164608185

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28F4N6O3S/c1-15-14-36(4-3-34(15)2)21-11-19(27)16(22-13-32-25(40-22)35-5-7-39-8-6-35)9-20(21)33-24(38)17-12-31-23(37)10-18(17)26(28,29)30/h9-13,15,17H,3-8,14H2,1-2H3,(H,33,38)/t15-,17?/m0/s1
InChIKeyONNSUMTZIUGZQL-MYJWUSKBSA-N
MW580.61 g/mol
LogP3.58
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608185) has the molecular formula C26H28F4N6O3S and a molecular weight of 580.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608185
Molecular FormulaC26H28F4N6O3S
Molecular Weight580.61 g/mol
Exact Mass580.19
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28F4N6O3S/c1-15-14-36(4-3-34(15)2)21-11-19(27)16(22-13-32-25(40-22)35-5-7-39-8-6-35)9-20(21)33-24(38)17-12-31-23(37)10-18(17)26(28,29)30/h9-13,15,17H,3-8,14H2,1-2H3,(H,33,38)/t15-,17?/m0/s1
InChIKeyONNSUMTZIUGZQL-MYJWUSKBSA-N
XLogP3.58
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-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 21
CID 164607823
US11319299, Example 37
CID 164607838
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
US11319299, Example 748
CID 138541647
US11319299, Example 188
CID 138541660
US11319299, Example 623
CID 138541743
US11319299, Example 622
CID 138541795
US11319299, Example 195
CID 138551326

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608185) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is ONNSUMTZIUGZQL-MYJWUSKBSA-N. The full InChI is InChI=1S/C26H28F4N6O3S/c1-15-14-36(4-3-34(15)2)21-11-19(27)16(22-13-32-25(40-22)35-5-7-39-8-6-35)9-20(21)33-24(38)17-12-31-23(37)10-18(17)26(28,29)30/h9-13,15,17H,3-8,14H2,1-2H3,(H,33,38)/t15-,17?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).