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

C53H54F3N17O4 — CID 165410856

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

N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide (PubChem CID 165410856) has the molecular formula C53H54F3N17O4 and a molecular weight of 1050.12 g/mol. Its IUPAC name is N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide
• PubChem CID: 165410856
• Molecular Formula: C53H54F3N17O4
• Molecular Weight: 1050.12 g/mol
• Exact Mass: 1049.45
• IUPAC Name: N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide
• SMILES: CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(NC(=O)c2cc(OCCN3CCCC3)nc(C3CC3Cn3cnnc3-c3ccccc3-c3cc(NCCO)nc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)n2)n1
• InChI: InChI=1S/C53H54F3N17O4/c1-4-57-42-22-32(47-38(26-61-70(47)3)49-67-59-29-69(49)2)23-44(63-42)65-51(75)41-25-46(77-19-17-71-15-7-8-16-71)66-48(62-41)37-20-33(37)27-72-30-60-68-50(72)35-11-6-5-10-34(35)31-21-43(58-14-18-74)64-45(24-31)73-28-39-36(52(73)76)12-9-13-40(39)53(54,55)56/h5-6,9-13,21-26,29-30,33,37,74H,4,7-8,14-20,27-28H2,1-3H3,(H,58,64)(H2,57,63,65,75)
• InChIKey: UQSWQDFENKRKTL-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 236.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.12
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide (CID 165410856) is N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(NC(=O)c2cc(OCCN3CCCC3)nc(C3CC3Cn3cnnc3-c3ccccc3-c3cc(NCCO)nc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)n2)n1.

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

The InChIKey is UQSWQDFENKRKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F3N17O4/c1-4-57-42-22-32(47-38(26-61-70(47)3)49-67-59-29-69(49)2)23-44(63-42)65-51(75)41-25-46(77-19-17-71-15-7-8-16-71)66-48(62-41)37-20-33(37)27-72-30-60-68-50(72)35-11-6-5-10-34(35)31-21-43(58-14-18-74)64-45(24-31)73-28-39-36(52(73)76)12-9-13-40(39)53(54,55)56/h5-6,9-13,21-26,29-30,33,37,74H,4,7-8,14-20,27-28H2,1-3H3,(H,58,64)(H2,57,63,65,75).

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

N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide has a molecular weight of 1050.12 g/mol, XLogP of 6.93, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-2-[2-[[3-[2-[2-(2-hydroxyethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide is sourced from PubChem (CID 165410856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).