6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide

C50H47F3N14O3 — CID 165410654

About 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide

6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide (PubChem CID 165410654) has the molecular formula C50H47F3N14O3 and a molecular weight of 949.01 g/mol. Its IUPAC name is 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide
• PubChem CID: 165410654
• Molecular Formula: C50H47F3N14O3
• Molecular Weight: 949.01 g/mol
• Exact Mass: 948.39
• IUPAC Name: 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2COCc2cc(C(=O)Nc3cc(-c4c(-c5nncn5C)cnn4C)cc(NCC)n3)nc(C3CC3)c2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C50H47F3N14O3/c1-5-54-33-18-31(19-34(22-33)67-24-39-37(49(67)69)12-9-13-40(39)50(51,52)53)35-10-7-8-11-36(35)47-63-57-27-66(47)28-70-25-29-16-41(30-14-15-30)59-42(17-29)48(68)61-44-21-32(20-43(60-44)55-6-2)45-38(23-58-65(45)4)46-62-56-26-64(46)3/h7-13,16-23,26-27,30,54H,5-6,14-15,24-25,28H2,1-4H3,(H2,55,60,61,68)
• InChIKey: HVDDLBQBRHVMNJ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 187.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.01
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide (CID 165410654) is 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide is CCNc1cc(-c2ccccc2-c2nncn2COCc2cc(C(=O)Nc3cc(-c4c(-c5nncn5C)cnn4C)cc(NCC)n3)nc(C3CC3)c2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide?

The InChIKey is HVDDLBQBRHVMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47F3N14O3/c1-5-54-33-18-31(19-34(22-33)67-24-39-37(49(67)69)12-9-13-40(39)50(51,52)53)35-10-7-8-11-36(35)47-63-57-27-66(47)28-70-25-29-16-41(30-14-15-30)59-42(17-29)48(68)61-44-21-32(20-43(60-44)55-6-2)45-38(23-58-65(45)4)46-62-56-26-64(46)3/h7-13,16-23,26-27,30,54H,5-6,14-15,24-25,28H2,1-4H3,(H2,55,60,61,68).

What are the key properties of 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide?

6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide has a molecular weight of 949.01 g/mol, XLogP of 8.94, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-[[3-[2-[3-(ethylamino)-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methoxymethyl]pyridine-2-carboxamide is sourced from PubChem (CID 165410654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).