N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H33F4N7O3 — CID 138551564

IUPACN-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC(C)(C)C4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H33F4N7O3/c1-17-15-39(6-5-38(17)4)24-11-22(30)19(18-12-35-27(36-13-18)40-7-8-43-28(2,3)16-40)9-23(24)37-26(42)20-14-34-25(41)10-21(20)29(31,32)33/h9-14,17H,5-8,15-16H2,1-4H3,(H,34,41)(H,37,42)/t17-/m0/s1
InChIKeyUBEJZNIIKZUUBB-KRWDZBQOSA-N
MW603.62 g/mol
LogP4.00
Rot. Bonds5

About N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138551564) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138551564
Molecular FormulaC29H33F4N7O3
Molecular Weight603.62 g/mol
Exact Mass603.26
IUPAC NameN-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC(C)(C)C4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H33F4N7O3/c1-17-15-39(6-5-38(17)4)24-11-22(30)19(18-12-35-27(36-13-18)40-7-8-43-28(2,3)16-40)9-23(24)37-26(42)20-14-34-25(41)10-21(20)29(31,32)33/h9-14,17H,5-8,15-16H2,1-4H3,(H,34,41)(H,37,42)/t17-/m0/s1
InChIKeyUBEJZNIIKZUUBB-KRWDZBQOSA-N
XLogP4.00
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541682
N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542589
N-[5-[6-(dimethylamino)-3-pyridinyl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376924
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138551759
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
CID 172768766
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541740
4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 145360045
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551333
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551493
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541784
N-[5-[2-(dimethylamino)pyrimidin-5-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542495

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138551564) is N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC(C)(C)C4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is UBEJZNIIKZUUBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-17-15-39(6-5-38(17)4)24-11-22(30)19(18-12-35-27(36-13-18)40-7-8-43-28(2,3)16-40)9-23(24)37-26(42)20-14-34-25(41)10-21(20)29(31,32)33/h9-14,17H,5-8,15-16H2,1-4H3,(H,34,41)(H,37,42)/t17-/m0/s1.
What are the key properties of N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138551564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).