5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C46H40F6N14O3S — CID 143962338

About 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 143962338) has the molecular formula C46H40F6N14O3S and a molecular weight of 982.98 g/mol. Its IUPAC name is 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 143962338
• Molecular Formula: C46H40F6N14O3S
• Molecular Weight: 982.98 g/mol
• Exact Mass: 982.30
• IUPAC Name: 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2cnc(C)c(N3C=C(c4cnc(Cc5ncc(C(=O)Nc6cc(C7=CCNCC7)cc(C(F)(F)F)c6)cc5-n5cc(-c6cnn(C)c6C)nn5)s4)NN3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C46H40F6N14O3S/c1-24-38(13-28(18-54-24)43(67)58-31-5-6-40(69-4)34(16-31)46(50,51)52)65-23-37(61-63-65)41-21-56-42(70-41)17-35-39(66-22-36(60-62-66)33-20-57-64(3)25(33)2)14-29(19-55-35)44(68)59-32-12-27(26-7-9-53-10-8-26)11-30(15-32)45(47,48)49/h5-7,11-16,18-23,53,61,63H,8-10,17H2,1-4H3,(H,58,67)(H,59,68)
• InChIKey: MCNIWOVIZCIIBG-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 193.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.98
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 143962338) is 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1ccc(NC(=O)c2cnc(C)c(N3C=C(c4cnc(Cc5ncc(C(=O)Nc6cc(C7=CCNCC7)cc(C(F)(F)F)c6)cc5-n5cc(-c6cnn(C)c6C)nn5)s4)NN3)c2)cc1C(F)(F)F.

What is the InChIKey of 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is MCNIWOVIZCIIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6N14O3S/c1-24-38(13-28(18-54-24)43(67)58-31-5-6-40(69-4)34(16-31)46(50,51)52)65-23-37(61-63-65)41-21-56-42(70-41)17-35-39(66-22-36(60-62-66)33-20-57-64(3)25(33)2)14-29(19-55-35)44(68)59-32-12-27(26-7-9-53-10-8-26)11-30(15-32)45(47,48)49/h5-7,11-16,18-23,53,61,63H,8-10,17H2,1-4H3,(H,58,67)(H,59,68).

What are the key properties of 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 982.98 g/mol, XLogP of 7.88, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 143962338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).