N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane

C31H32F4N4O3 — CID 144795914

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane
SMILESC.COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1-c1ccncc1
InChIInChI=1S/C30H28F4N4O3.CH4/c1-28(2,35)21-15-24(19-4-7-22(31)8-5-19)38-26(16-21)29(40,30(32,33)34)17-37-27(39)20-6-9-23(25(14-20)41-3)18-10-12-36-13-11-18;/h4-16,40H,17,35H2,1-3H3,(H,37,39);1H4
InChIKeyRSJKRAAKTVSEQJ-UHFFFAOYSA-N
MW584.61 g/mol
LogP5.97
Rot. Bonds8

About N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane

N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane (PubChem CID 144795914) has the molecular formula C31H32F4N4O3 and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane
PubChem CID144795914
Molecular FormulaC31H32F4N4O3
Molecular Weight584.61 g/mol
Exact Mass584.24
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane
SMILESC.COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1-c1ccncc1
InChIInChI=1S/C30H28F4N4O3.CH4/c1-28(2,35)21-15-24(19-4-7-22(31)8-5-19)38-26(16-21)29(40,30(32,33)34)17-37-27(39)20-6-9-23(25(14-20)41-3)18-10-12-36-13-11-18;/h4-16,40H,17,35H2,1-3H3,(H,37,39);1H4
InChIKeyRSJKRAAKTVSEQJ-UHFFFAOYSA-N
XLogP5.97
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane with MolForge

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Related Compounds

4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
5-(3,5-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060900
N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813470
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)benzamide
CID 68512374
4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68515257
N-[1-(6-methoxypyridin-2-yl)ethyl]-5H-chromeno [3,4-c]pyridine-8-carboxamide
CID 121363764
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 44532595
4-butyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 44535562
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 44535969

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane (CID 144795914) is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane is C.COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1-c1ccncc1.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane?
The InChIKey is RSJKRAAKTVSEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O3.CH4/c1-28(2,35)21-15-24(19-4-7-22(31)8-5-19)38-26(16-21)29(40,30(32,33)34)17-37-27(39)20-6-9-23(25(14-20)41-3)18-10-12-36-13-11-18;/h4-16,40H,17,35H2,1-3H3,(H,37,39);1H4.
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane?
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane has a molecular weight of 584.61 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide;methane is sourced from PubChem (CID 144795914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).