1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide

C54H47F6N11O3 — CID 143484182

IUPAC1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-n3nc(-c4cncc(C5CCC(CNC(=O)c6cccc(C(=O)Nc7ccc(-n8nc(-c9cccnc9)cc8C(F)(F)F)cn7)c6)CC5)c4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C54H47F6N11O3/c1-52(2,3)40-15-13-34(14-16-40)50(73)66-47-19-17-42(31-63-47)71-46(54(58,59)60)25-44(69-71)39-23-38(28-62-29-39)33-11-9-32(10-12-33)26-65-49(72)35-6-4-7-36(22-35)51(74)67-48-20-18-41(30-64-48)70-45(53(55,56)57)24-43(68-70)37-8-5-21-61-27-37/h4-8,13-25,27-33H,9-12,26H2,1-3H3,(H,65,72)(H,63,66,73)(H,64,67,74)
InChIKeyKJKUUYFFLLMMSA-UHFFFAOYSA-N
MW1012.03 g/mol
LogP11.52
Rot. Bonds12

About 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide

1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide (PubChem CID 143484182) has the molecular formula C54H47F6N11O3 and a molecular weight of 1012.03 g/mol. Its IUPAC name is 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide
PubChem CID143484182
Molecular FormulaC54H47F6N11O3
Molecular Weight1012.03 g/mol
Exact Mass1011.38
IUPAC Name1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-n3nc(-c4cncc(C5CCC(CNC(=O)c6cccc(C(=O)Nc7ccc(-n8nc(-c9cccnc9)cc8C(F)(F)F)cn7)c6)CC5)c4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C54H47F6N11O3/c1-52(2,3)40-15-13-34(14-16-40)50(73)66-47-19-17-42(31-63-47)71-46(54(58,59)60)25-44(69-71)39-23-38(28-62-29-39)33-11-9-32(10-12-33)26-65-49(72)35-6-4-7-36(22-35)51(74)67-48-20-18-41(30-64-48)70-45(53(55,56)57)24-43(68-70)37-8-5-21-61-27-37/h4-8,13-25,27-33H,9-12,26H2,1-3H3,(H,65,72)(H,63,66,73)(H,64,67,74)
InChIKeyKJKUUYFFLLMMSA-UHFFFAOYSA-N
XLogP11.52
TPSA174.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.03
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
US12409171, Name RG-0013806
CID 164609176
4-[8-amino-3-[(7S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902179
US9834554, Example 26
CID 118173496
US9834554, Example 11
CID 118173541
US9834554, Example 21
CID 118190729
N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393273
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393402
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxoimidazolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393419
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxopiperidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393540
N-(2-((2,5-dioxoimidazolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393557
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxopyrrolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393704

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide (CID 143484182) is 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(-n3nc(-c4cncc(C5CCC(CNC(=O)c6cccc(C(=O)Nc7ccc(-n8nc(-c9cccnc9)cc8C(F)(F)F)cn7)c6)CC5)c4)cc3C(F)(F)F)cn2)cc1.
What is the InChIKey of 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide?
The InChIKey is KJKUUYFFLLMMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47F6N11O3/c1-52(2,3)40-15-13-34(14-16-40)50(73)66-47-19-17-42(31-63-47)71-46(54(58,59)60)25-44(69-71)39-23-38(28-62-29-39)33-11-9-32(10-12-33)26-65-49(72)35-6-4-7-36(22-35)51(74)67-48-20-18-41(30-64-48)70-45(53(55,56)57)24-43(68-70)37-8-5-21-61-27-37/h4-8,13-25,27-33H,9-12,26H2,1-3H3,(H,65,72)(H,63,66,73)(H,64,67,74).
What are the key properties of 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide?
1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide has a molecular weight of 1012.03 g/mol, XLogP of 11.52, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[4-[5-[1-[6-[(4-tert-butylbenzoyl)amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-3-pyridinyl]cyclohexyl]methyl]-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143484182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).