2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide

C47H31F9N12O2 — CID 137091868

IUPAC2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(-c2ccc(-c3cnc(-c4cc(NC(=O)c5cc(-c6cc[nH]n6)c(C(F)(F)F)cc5F)n(-c5ccc(F)cc5)n4)nc3)cc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1C
InChIInChI=1S/C47H31F9N12O2/c1-23-60-41(43(67(23)3)62-45(70)32-17-30(38-13-15-66(2)64-38)34(19-36(32)50)47(54,55)56)25-6-4-24(5-7-25)26-21-57-42(58-22-26)39-20-40(68(65-39)28-10-8-27(48)9-11-28)61-44(69)31-16-29(37-12-14-59-63-37)33(18-35(31)49)46(51,52)53/h4-22H,1-3H3,(H,59,63)(H,61,69)(H,62,70)
InChIKeyFEKRNHCLOWYLQY-UHFFFAOYSA-N
MW966.83 g/mol
LogP10.46
Rot. Bonds10

About 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 137091868) has the molecular formula C47H31F9N12O2 and a molecular weight of 966.83 g/mol. Its IUPAC name is 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID137091868
Molecular FormulaC47H31F9N12O2
Molecular Weight966.83 g/mol
Exact Mass966.25
IUPAC Name2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(-c2ccc(-c3cnc(-c4cc(NC(=O)c5cc(-c6cc[nH]n6)c(C(F)(F)F)cc5F)n(-c5ccc(F)cc5)n4)nc3)cc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1C
InChIInChI=1S/C47H31F9N12O2/c1-23-60-41(43(67(23)3)62-45(70)32-17-30(38-13-15-66(2)64-38)34(19-36(32)50)47(54,55)56)25-6-4-24(5-7-25)26-21-57-42(58-22-26)39-20-40(68(65-39)28-10-8-27(48)9-11-28)61-44(69)31-16-29(37-12-14-59-63-37)33(18-35(31)49)46(51,52)53/h4-22H,1-3H3,(H,59,63)(H,61,69)(H,62,70)
InChIKeyFEKRNHCLOWYLQY-UHFFFAOYSA-N
XLogP10.46
TPSA166.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.83
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

CID 71451818
CID 71451818
US9862707, Example 5
CID 118394045
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71450038
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71462552
4-[8-amino-3-[(1R,3S)-3-(1H-1,2,4-triazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137658850
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68234020
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 164517431
2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392508

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 137091868) is 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1nc(-c2ccc(-c3cnc(-c4cc(NC(=O)c5cc(-c6cc[nH]n6)c(C(F)(F)F)cc5F)n(-c5ccc(F)cc5)n4)nc3)cc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1C.
What is the InChIKey of 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FEKRNHCLOWYLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F9N12O2/c1-23-60-41(43(67(23)3)62-45(70)32-17-30(38-13-15-66(2)64-38)34(19-36(32)50)47(54,55)56)25-6-4-24(5-7-25)26-21-57-42(58-22-26)39-20-40(68(65-39)28-10-8-27(48)9-11-28)61-44(69)31-16-29(37-12-14-59-63-37)33(18-35(31)49)46(51,52)53/h4-22H,1-3H3,(H,59,63)(H,61,69)(H,62,70).
What are the key properties of 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 966.83 g/mol, XLogP of 10.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-1-(4-fluorophenyl)pyrazol-5-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 137091868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).