2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide

C30H34F4N6O2 — CID 137376878

IUPAC2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
SMILESC[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H34F4N6O2/c1-17-14-39(8-7-38(17)4)27-11-25(32)23(20-12-35-30(36-13-20)40-15-18(2)42-19(3)16-40)10-26(27)37-29(41)22-6-5-21(31)9-24(22)28(33)34/h5-6,9-13,17-19,28H,7-8,14-16H2,1-4H3,(H,37,41)/t17-,18-,19+/m0/s1
InChIKeyGSYZZOVEDPMBLT-GBESFXJTSA-N
MW586.63 g/mol
LogP5.37
Rot. Bonds6

About 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide

2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide (PubChem CID 137376878) has the molecular formula C30H34F4N6O2 and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
PubChem CID137376878
Molecular FormulaC30H34F4N6O2
Molecular Weight586.63 g/mol
Exact Mass586.27
IUPAC Name2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
SMILESC[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H34F4N6O2/c1-17-14-39(8-7-38(17)4)27-11-25(32)23(20-12-35-30(36-13-20)40-15-18(2)42-19(3)16-40)10-26(27)37-29(41)22-6-5-21(31)9-24(22)28(33)34/h5-6,9-13,17-19,28H,7-8,14-16H2,1-4H3,(H,37,41)/t17-,18-,19+/m0/s1
InChIKeyGSYZZOVEDPMBLT-GBESFXJTSA-N
XLogP5.37
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide with MolForge

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Related Compounds

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-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138541787
N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138551474
N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 145359755
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138551646
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 138541689
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607940
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541749
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329
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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide?
The IUPAC name of 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide (CID 137376878) is 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide?
The canonical SMILES for 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide is C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1.
What is the InChIKey of 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide?
The InChIKey is GSYZZOVEDPMBLT-GBESFXJTSA-N. The full InChI is InChI=1S/C30H34F4N6O2/c1-17-14-39(8-7-38(17)4)27-11-25(32)23(20-12-35-30(36-13-20)40-15-18(2)42-19(3)16-40)10-26(27)37-29(41)22-6-5-21(31)9-24(22)28(33)34/h5-6,9-13,17-19,28H,7-8,14-16H2,1-4H3,(H,37,41)/t17-,18-,19+/m0/s1.
What are the key properties of 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide?
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide has a molecular weight of 586.63 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide is sourced from PubChem (CID 137376878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).