N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H24F3N7O2 — CID 130471934

IUPACN-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc([C@@H](C)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H24F3N7O2/c1-17-5-6-19(10-25(17)38-28-34-9-7-24(37-28)20-4-3-8-33-14-20)27(41)36-22-11-21(29(30,31)32)12-23(13-22)39-15-26(18(2)40)35-16-39/h3-16,18,40H,1-2H3,(H,36,41)(H,34,37,38)/t18-/m1/s1
InChIKeyMQHNKYNEMYELHY-GOSISDBHSA-N
MW559.55 g/mol
LogP6.10
Rot. Bonds7

About N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 130471934) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID130471934
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC NameN-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc([C@@H](C)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H24F3N7O2/c1-17-5-6-19(10-25(17)38-28-34-9-7-24(37-28)20-4-3-8-33-14-20)27(41)36-22-11-21(29(30,31)32)12-23(13-22)39-15-26(18(2)40)35-16-39/h3-16,18,40H,1-2H3,(H,36,41)(H,34,37,38)/t18-/m1/s1
InChIKeyMQHNKYNEMYELHY-GOSISDBHSA-N
XLogP6.10
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Ddr-trk-1
CID 121231414
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
Nilotinib Hydrochloride Monohydrate
CID 16757572
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 15948947
N-(3-(1-(6-(2-hydroxyethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15949889
N-(2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 23120580
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 44576263

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 130471934) is N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc([C@@H](C)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is MQHNKYNEMYELHY-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-17-5-6-19(10-25(17)38-28-34-9-7-24(37-28)20-4-3-8-33-14-20)27(41)36-22-11-21(29(30,31)32)12-23(13-22)39-15-26(18(2)40)35-16-39/h3-16,18,40H,1-2H3,(H,36,41)(H,34,37,38)/t18-/m1/s1.
What are the key properties of N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 559.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-1-hydroxyethyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 130471934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).