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

C28H32F4N6O3S — CID 164608259

IUPACN-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H32F4N6O3S/c1-16-13-38(14-17(2)36(16)3)24-10-22(29)19(27-34-11-18(42-27)15-37-4-6-41-7-5-37)8-23(24)35-26(40)20-12-33-25(39)9-21(20)28(30,31)32/h8-12,16-17,20H,4-7,13-15H2,1-3H3,(H,35,40)/t16-,17+,20?
InChIKeyMCQSOVWTYYOQPG-XEWABKELSA-N
MW608.66 g/mol
LogP3.96
Rot. Bonds6

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

N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608259) has the molecular formula C28H32F4N6O3S and a molecular weight of 608.66 g/mol. Its IUPAC name is N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608259
Molecular FormulaC28H32F4N6O3S
Molecular Weight608.66 g/mol
Exact Mass608.22
IUPAC NameN-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H32F4N6O3S/c1-16-13-38(14-17(2)36(16)3)24-10-22(29)19(27-34-11-18(42-27)15-37-4-6-41-7-5-37)8-23(24)35-26(40)20-12-33-25(39)9-21(20)28(30,31)32/h8-12,16-17,20H,4-7,13-15H2,1-3H3,(H,35,40)/t16-,17+,20?
InChIKeyMCQSOVWTYYOQPG-XEWABKELSA-N
XLogP3.96
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Related Compounds

(E)-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568570
US11319299, Example 616
CID 164608183
US11319299, Example 619
CID 164608186
US11319299, Example 527
CID 137376940
US11319299, Example 741
CID 137377529
US11319299, Example 748
CID 138541647
US11319299, Example 623
CID 138541743
US11319299, Example 749
CID 138541744
US11319299, Example 621
CID 138551620
US11319299, Example 49
CID 164607848
US11319299, Example 162
CID 164607923
US11319299, Example 447
CID 164608088

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608259) is N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is MCQSOVWTYYOQPG-XEWABKELSA-N. The full InChI is InChI=1S/C28H32F4N6O3S/c1-16-13-38(14-17(2)36(16)3)24-10-22(29)19(27-34-11-18(42-27)15-37-4-6-41-7-5-37)8-23(24)35-26(40)20-12-33-25(39)9-21(20)28(30,31)32/h8-12,16-17,20H,4-7,13-15H2,1-3H3,(H,35,40)/t16-,17+,20?.
What are the key properties of N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 608.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).