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

C28H30F4N6O4S — CID 137377303

IUPACN-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N4CCOCC4)cs3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O4S/c1-15-12-38(13-16(2)36(15)3)23-10-20(29)17(26-35-22(14-43-26)27(41)37-4-6-42-7-5-37)8-21(23)34-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,33,39)(H,34,40)/t15-,16+
InChIKeyPJHQOQMTQOFQRX-IYBDPMFKSA-N
MW622.65 g/mol
LogP3.91
Rot. Bonds5

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

N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377303) has the molecular formula C28H30F4N6O4S and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137377303
Molecular FormulaC28H30F4N6O4S
Molecular Weight622.65 g/mol
Exact Mass622.20
IUPAC NameN-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N4CCOCC4)cs3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O4S/c1-15-12-38(13-16(2)36(15)3)23-10-20(29)17(26-35-22(14-43-26)27(41)37-4-6-42-7-5-37)8-21(23)34-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,33,39)(H,34,40)/t15-,16+
InChIKeyPJHQOQMTQOFQRX-IYBDPMFKSA-N
XLogP3.91
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377303) is N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3nc(C(=O)N4CCOCC4)cs3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is PJHQOQMTQOFQRX-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H30F4N6O4S/c1-15-12-38(13-16(2)36(15)3)23-10-20(29)17(26-35-22(14-43-26)27(41)37-4-6-42-7-5-37)8-21(23)34-25(40)18-11-33-24(39)9-19(18)28(30,31)32/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,33,39)(H,34,40)/t15-,16+.
What are the key properties of N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 622.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).