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

C29H35F3N6O3S — CID 138541647

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F3N6O3S/c1-17-13-38(14-18(2)36(17)4)25-11-23(30)21(29-33-12-19(42-29)15-37-5-7-41-8-6-37)9-24(25)34-28(40)22-16-35(3)26(39)10-20(22)27(31)32/h9-12,16-18,27H,5-8,13-15H2,1-4H3,(H,34,40)/t17-,18+
InChIKeyJWFOXMORBRAWCC-HDICACEKSA-N
MW604.70 g/mol
LogP4.20
Rot. Bonds7

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

4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138541647) has the molecular formula C29H35F3N6O3S and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138541647
Molecular FormulaC29H35F3N6O3S
Molecular Weight604.70 g/mol
Exact Mass604.24
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F3N6O3S/c1-17-13-38(14-18(2)36(17)4)25-11-23(30)21(29-33-12-19(42-29)15-37-5-7-41-8-6-37)9-24(25)34-28(40)22-16-35(3)26(39)10-20(22)27(31)32/h9-12,16-18,27H,5-8,13-15H2,1-4H3,(H,34,40)/t17-,18+
InChIKeyJWFOXMORBRAWCC-HDICACEKSA-N
XLogP4.20
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-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 619
CID 164608186
US11319299, Example 527
CID 137376940
US11319299, Example 741
CID 137377529
US11319299, Example 623
CID 138541743
US11319299, Example 749
CID 138541744
US11319299, Example 622
CID 138541795
US11319299, Example 528
CID 138541808
US11319299, Example 620
CID 138551538
US11319299, Example 621
CID 138551620
US11319299, Example 162
CID 164607923
US11319299, Example 447
CID 164608088

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138541647) is 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ncc(CN4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is JWFOXMORBRAWCC-HDICACEKSA-N. The full InChI is InChI=1S/C29H35F3N6O3S/c1-17-13-38(14-18(2)36(17)4)25-11-23(30)21(29-33-12-19(42-29)15-37-5-7-41-8-6-37)9-24(25)34-28(40)22-16-35(3)26(39)10-20(22)27(31)32/h9-12,16-18,27H,5-8,13-15H2,1-4H3,(H,34,40)/t17-,18+.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).