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

C28H30F4N6O3 — CID 163199855

IUPACN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6O3/c1-36-4-6-38(7-5-36)24-3-2-19(20-12-18(15-34-26(20)29)17-37-8-10-41-11-9-37)13-23(24)35-27(40)21-16-33-25(39)14-22(21)28(30,31)32/h2-3,12-16,21H,4-11,17H2,1H3,(H,35,40)
InChIKeyGVKPALFSUDXBFC-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.13
Rot. Bonds6

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

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199855) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID163199855
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6O3/c1-36-4-6-38(7-5-36)24-3-2-19(20-12-18(15-34-26(20)29)17-37-8-10-41-11-9-37)13-23(24)35-27(40)21-16-33-25(39)14-22(21)28(30,31)32/h2-3,12-16,21H,4-11,17H2,1H3,(H,35,40)
InChIKeyGVKPALFSUDXBFC-UHFFFAOYSA-N
XLogP3.13
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
Way-317538
CID 45484303
N-(2-amino-5-pyridin-4-ylphenyl)oxane-4-carboxamide
CID 71465569
3-[2-[4-[2-(4-fluorophenyl)phenyl]piperazin-1-yl]ethoxy]-N-[(6-fluoro-3-pyridinyl)methyl]propanamide
CID 76284721
N-(2-Morpholin-4-yl-5-trifluoromethyl-phenyl)-nicotinamide
CID 1081261
N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]isonicotinamide
CID 2117018
2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90408117
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]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456600
N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90456926

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199855) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(CN4CCOCC4)cnc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is GVKPALFSUDXBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-36-4-6-38(7-5-36)24-3-2-19(20-12-18(15-34-26(20)29)17-37-8-10-41-11-9-37)13-23(24)35-27(40)21-16-33-25(39)14-22(21)28(30,31)32/h2-3,12-16,21H,4-11,17H2,1H3,(H,35,40).
What are the key properties of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.13, 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-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).