N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H33F4N7O3 — CID 164608237

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C28H33F4N7O3/c1-18-16-38(5-3-36(18)2)25-13-23(29)20(19-14-34-39(17-19)6-4-37-7-9-42-10-8-37)11-24(25)35-27(41)21-15-33-26(40)12-22(21)28(30,31)32/h11-15,17-18,21H,3-10,16H2,1-2H3,(H,35,41)/t18-,21?/m0/s1
InChIKeyXWVFYGQAMMKHDQ-YMXDCFFPSA-N
MW591.61 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608237) has the molecular formula C28H33F4N7O3 and a molecular weight of 591.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608237
Molecular FormulaC28H33F4N7O3
Molecular Weight591.61 g/mol
Exact Mass591.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C28H33F4N7O3/c1-18-16-38(5-3-36(18)2)25-13-23(29)20(19-14-34-39(17-19)6-4-37-7-9-42-10-8-37)11-24(25)35-27(41)21-15-33-26(40)12-22(21)28(30,31)32/h11-15,17-18,21H,3-10,16H2,1-2H3,(H,35,41)/t18-,21?/m0/s1
InChIKeyXWVFYGQAMMKHDQ-YMXDCFFPSA-N
XLogP2.82
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Related Compounds

(E)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]pyridin-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568459
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridin-3-yl]prop-2-enamide
CID 126568853
US11319299, Example 21
CID 164607823
US11319299, Example 37
CID 164607838
N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
US11319299, Example 717
CID 137377608
US11319299, Example 122
CID 138551366
US11319299, Example 715
CID 138551517
US11174250, Example 60
CID 163199854
US11174250, Example 61
CID 163199855
US11319299, Example 38
CID 164607839
US11319299, Example 41
CID 164607842

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608237) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is XWVFYGQAMMKHDQ-YMXDCFFPSA-N. The full InChI is InChI=1S/C28H33F4N7O3/c1-18-16-38(5-3-36(18)2)25-13-23(29)20(19-14-34-39(17-19)6-4-37-7-9-42-10-8-37)11-24(25)35-27(41)21-15-33-26(40)12-22(21)28(30,31)32/h11-15,17-18,21H,3-10,16H2,1-2H3,(H,35,41)/t18-,21?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).