1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

C38H27F12N9O3 — CID 171093794

IUPAC1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCN(c1cccc(-c2ccccc2OCc2nn(C)c(C(=O)Nc3ccnc(C(F)(F)F)c3)c2C(F)(F)F)c1)c1nn(C)c(C(=O)Nc2ccnc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C38H27F12N9O3/c1-57(32-29(38(48,49)50)31(59(3)56-32)34(61)54-21-12-14-52-27(17-21)36(42,43)44)22-8-6-7-19(15-22)23-9-4-5-10-25(23)62-18-24-28(37(45,46)47)30(58(2)55-24)33(60)53-20-11-13-51-26(16-20)35(39,40)41/h4-17H,18H2,1-3H3,(H,51,53,60)(H,52,54,61)
InChIKeyKAVQOZQVODPIDZ-UHFFFAOYSA-N
MW885.67 g/mol
LogP9.54
Rot. Bonds10

About 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093794) has the molecular formula C38H27F12N9O3 and a molecular weight of 885.67 g/mol. Its IUPAC name is 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093794
Molecular FormulaC38H27F12N9O3
Molecular Weight885.67 g/mol
Exact Mass885.20
IUPAC Name1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCN(c1cccc(-c2ccccc2OCc2nn(C)c(C(=O)Nc3ccnc(C(F)(F)F)c3)c2C(F)(F)F)c1)c1nn(C)c(C(=O)Nc2ccnc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C38H27F12N9O3/c1-57(32-29(38(48,49)50)31(59(3)56-32)34(61)54-21-12-14-52-27(17-21)36(42,43)44)22-8-6-7-19(15-22)23-9-4-5-10-25(23)62-18-24-28(37(45,46)47)30(58(2)55-24)33(60)53-20-11-13-51-26(16-20)35(39,40)41/h4-17H,18H2,1-3H3,(H,51,53,60)(H,52,54,61)
InChIKeyKAVQOZQVODPIDZ-UHFFFAOYSA-N
XLogP9.54
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.67
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide with MolForge

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Related Compounds

3-(1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093682
1-methyl-3-(1-methylindazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093563
1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093636
1-methyl-3-(6-methyl-1,3-benzothiazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093549
4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095920
1-[3-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]-1-methyl-3-(3-phenoxyphenyl)urea
CID 141136649
N-(3-methoxyphenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171337888
3-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
4-cyclopropyl-3-imidazo[1,2-a]pyridin-7-yl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095854
4-chloro-N-(3-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506719
3-(dimethylamino)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 167109293
S-(naphthalen-1-yloxymethyl) N-[2-(trifluoromethyl)-4-pyridinyl]carbamothioate
CID 170235546

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093794) is 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is CN(c1cccc(-c2ccccc2OCc2nn(C)c(C(=O)Nc3ccnc(C(F)(F)F)c3)c2C(F)(F)F)c1)c1nn(C)c(C(=O)Nc2ccnc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is KAVQOZQVODPIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F12N9O3/c1-57(32-29(38(48,49)50)31(59(3)56-32)34(61)54-21-12-14-52-27(17-21)36(42,43)44)22-8-6-7-19(15-22)23-9-4-5-10-25(23)62-18-24-28(37(45,46)47)30(58(2)55-24)33(60)53-20-11-13-51-26(16-20)35(39,40)41/h4-17H,18H2,1-3H3,(H,51,53,60)(H,52,54,61).
What are the key properties of 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 885.67 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).