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

C30H33F4N5O3 — CID 137376569

IUPACN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F4N5O3/c1-36-7-9-39(10-8-36)27-6-4-21(22-15-20(3-5-25(22)31)18-38-11-13-42-14-12-38)16-26(27)35-29(41)23-19-37(2)28(40)17-24(23)30(32,33)34/h3-6,15-17,19H,7-14,18H2,1-2H3,(H,35,41)
InChIKeyKYEHLKFNXJSZRC-UHFFFAOYSA-N
MW587.62 g/mol
LogP4.05
Rot. Bonds6

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

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376569) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376569
Molecular FormulaC30H33F4N5O3
Molecular Weight587.62 g/mol
Exact Mass587.25
IUPAC NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F4N5O3/c1-36-7-9-39(10-8-36)27-6-4-21(22-15-20(3-5-25(22)31)18-38-11-13-42-14-12-38)16-26(27)35-29(41)23-19-37(2)28(40)17-24(23)30(32,33)34/h3-6,15-17,19H,7-14,18H2,1-2H3,(H,35,41)
InChIKeyKYEHLKFNXJSZRC-UHFFFAOYSA-N
XLogP4.05
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Oicr-9429
CID 91623360
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90408889
3-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1086047
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
3-((dimethylamino)methyl)-N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-5-(trifluoromethyl)benzamide
CID 90407957
N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxopyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407964
1-ethyl-N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
CID 90407968
N-[3-[1-[(1S)-1-cyanoethyl]-5-morpholin-4-yl-6-oxopyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408036
N-[3-[1-(cyanomethyl)-5-morpholin-4-yl-6-oxopyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408690
N-[4-methyl-3-(5-morpholin-4-yl-6-oxo-1-propan-2-ylpyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90408770
3-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]benzamide
CID 90409037
3-(difluoromethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]benzamide
CID 90409797

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376569) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KYEHLKFNXJSZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-36-7-9-39(10-8-36)27-6-4-21(22-15-20(3-5-25(22)31)18-38-11-13-42-14-12-38)16-26(27)35-29(41)23-19-37(2)28(40)17-24(23)30(32,33)34/h3-6,15-17,19H,7-14,18H2,1-2H3,(H,35,41).
What are the key properties of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 4.05, 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)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).