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

C30H34F4N6O3 — CID 163199854

IUPACN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F4N6O3/c1-18-15-40(16-19(2)38(18)3)26-5-4-21(22-10-20(13-36-28(22)31)17-39-6-8-43-9-7-39)11-25(26)37-29(42)23-14-35-27(41)12-24(23)30(32,33)34/h4-5,10-14,18-19,23H,6-9,15-17H2,1-3H3,(H,37,42)/t18-,19+,23?
InChIKeyLAHPZMAOUDLPQC-LIMIJEPZSA-N
MW602.63 g/mol
LogP3.90
Rot. Bonds6

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

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199854) has the molecular formula C30H34F4N6O3 and a molecular weight of 602.63 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID163199854
Molecular FormulaC30H34F4N6O3
Molecular Weight602.63 g/mol
Exact Mass602.26
IUPAC NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F4N6O3/c1-18-15-40(16-19(2)38(18)3)26-5-4-21(22-10-20(13-36-28(22)31)17-39-6-8-43-9-7-39)11-25(26)37-29(42)23-14-35-27(41)12-24(23)30(32,33)34/h4-5,10-14,18-19,23H,6-9,15-17H2,1-3H3,(H,37,42)/t18-,19+,23?
InChIKeyLAHPZMAOUDLPQC-LIMIJEPZSA-N
XLogP3.90
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
N-(2-Morpholin-4-yl-5-trifluoromethyl-phenyl)-nicotinamide
CID 1081261
N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]isonicotinamide
CID 2117018
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408274
2-(difluoromethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90409527
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-2-(trifluoromethyl)isonicotinamide
CID 90409603
N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90456926
N-[4-fluoro-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117609602
US11319299, Example 608
CID 138551592
US11377431, Example 40
CID 163255593
US11377431, Example 32
CID 163255608
US11377431, Example 28
CID 163255614

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199854) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LAHPZMAOUDLPQC-LIMIJEPZSA-N. The full InChI is InChI=1S/C30H34F4N6O3/c1-18-15-40(16-19(2)38(18)3)26-5-4-21(22-10-20(13-36-28(22)31)17-39-6-8-43-9-7-39)11-25(26)37-29(42)23-14-35-27(41)12-24(23)30(32,33)34/h4-5,10-14,18-19,23H,6-9,15-17H2,1-3H3,(H,37,42)/t18-,19+,23?.
What are the key properties of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).