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

C28H30F4N6O4S — CID 164885352

IUPACN-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O4S/c1-15-13-38(14-16(2)36(15)3)22-10-20(29)17(26-34-12-23(43-26)27(41)37-4-6-42-7-5-37)8-21(22)35-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-12,15-16,18H,4-7,13-14H2,1-3H3,(H,35,40)/t15-,16+,18?
InChIKeyJDUKZBSTYYUJHN-BYICEURKSA-N
MW622.65 g/mol
LogP3.60
Rot. Bonds5

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

N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164885352) has the molecular formula C28H30F4N6O4S and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164885352
Molecular FormulaC28H30F4N6O4S
Molecular Weight622.65 g/mol
Exact Mass622.20
IUPAC NameN-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N4CCOCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O4S/c1-15-13-38(14-16(2)36(15)3)22-10-20(29)17(26-34-12-23(43-26)27(41)37-4-6-42-7-5-37)8-21(22)35-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-12,15-16,18H,4-7,13-14H2,1-3H3,(H,35,40)/t15-,16+,18?
InChIKeyJDUKZBSTYYUJHN-BYICEURKSA-N
XLogP3.60
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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 162
CID 164607923
US11319299, Example 447
CID 164608088
US11319299, Example 486
CID 164608108
US11319299, Example 487
CID 164608109
US11319299, Example 496
CID 164608117

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164885352) is N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-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-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N4CCOCC4)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-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is JDUKZBSTYYUJHN-BYICEURKSA-N. The full InChI is InChI=1S/C28H30F4N6O4S/c1-15-13-38(14-16(2)36(15)3)22-10-20(29)17(26-34-12-23(43-26)27(41)37-4-6-42-7-5-37)8-21(22)35-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-12,15-16,18H,4-7,13-14H2,1-3H3,(H,35,40)/t15-,16+,18?.
What are the key properties of N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 622.65 g/mol, XLogP of 3.60, 5 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-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164885352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).