4-(difluoromethyl)-N-[4-fluoro-5-[4-(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 137377529

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-[4-(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(-c3nc(CN4CCOCC4)cs3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F3N6O3S/c1-17-12-38(13-18(2)36(17)4)25-11-23(30)21(29-33-19(16-42-29)14-37-5-7-41-8-6-37)9-24(25)34-28(40)22-15-35(3)26(39)10-20(22)27(31)32/h9-11,15-18,27H,5-8,12-14H2,1-4H3,(H,34,40)/t17-,18+
InChIKeySMRSGCKOWDGOSO-HDICACEKSA-N
MW604.70 g/mol
LogP4.20
Rot. Bonds7

About 4-(difluoromethyl)-N-[4-fluoro-5-[4-(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-[4-(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 137377529) has the molecular formula C29H35F3N6O3S and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[4-(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-[4-(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 CID137377529
Molecular FormulaC29H35F3N6O3S
Molecular Weight604.70 g/mol
Exact Mass604.24
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-[4-(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(-c3nc(CN4CCOCC4)cs3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F3N6O3S/c1-17-12-38(13-18(2)36(17)4)25-11-23(30)21(29-33-19(16-42-29)14-37-5-7-41-8-6-37)9-24(25)34-28(40)22-15-35(3)26(39)10-20(22)27(31)32/h9-11,15-18,27H,5-8,12-14H2,1-4H3,(H,34,40)/t17-,18+
InChIKeySMRSGCKOWDGOSO-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-[4-(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

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
US11319299, Example 532
CID 164608130
US11319299, Example 616
CID 164608183
US11319299, Example 524
CID 137376801
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 525
CID 137377422
US11319299, Example 748
CID 138541647
US11319299, Example 749
CID 138541744
US11319299, Example 622
CID 138541795
US11319299, Example 528
CID 138541808

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[4-(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-[4-(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 137377529) is 4-(difluoromethyl)-N-[4-fluoro-5-[4-(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-[4-(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-[4-(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(-c3nc(CN4CCOCC4)cs3)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-[4-(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 SMRSGCKOWDGOSO-HDICACEKSA-N. The full InChI is InChI=1S/C29H35F3N6O3S/c1-17-12-38(13-18(2)36(17)4)25-11-23(30)21(29-33-19(16-42-29)14-37-5-7-41-8-6-37)9-24(25)34-28(40)22-15-35(3)26(39)10-20(22)27(31)32/h9-11,15-18,27H,5-8,12-14H2,1-4H3,(H,34,40)/t17-,18+.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[4-(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-[4-(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-[4-(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 137377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).