2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile

C₃₃H₃₂F₃N₉O₂ — CID 171515457

About 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile

2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile (PubChem CID 171515457) has the molecular formula C₃₃H₃₂F₃N₉O₂ and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile
• PubChem CID: 171515457
• Molecular Formula: C₃₃H₃₂F₃N₉O₂
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.26
• IUPAC Name: 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile
• SMILES: Cn1cnnc1-c1ccncc1-c1cc(NCC2(CC#N)CC2)nc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C33H32F3N9O2/c1-43-20-40-42-30(43)23-2-7-38-16-25(23)22-14-28(39-19-32(3-4-32)5-6-37)41-29(15-22)45-18-26-24(31(45)46)12-21(13-27(26)33(34,35)36)17-44-8-10-47-11-9-44/h2,7,12-16,20H,3-5,8-11,17-19H2,1H3,(H,39,41)
• InChIKey: AQSKZCOVIFDZDD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 125.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile (CID 171515457) is 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile is Cn1cnnc1-c1ccncc1-c1cc(NCC2(CC#N)CC2)nc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The InChIKey is AQSKZCOVIFDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9O2/c1-43-20-40-42-30(43)23-2-7-38-16-25(23)22-14-28(39-19-32(3-4-32)5-6-37)41-29(15-22)45-18-26-24(31(45)46)12-21(13-27(26)33(34,35)36)17-44-8-10-47-11-9-44/h2,7,12-16,20H,3-5,8-11,17-19H2,1H3,(H,39,41).

What are the key properties of 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile has a molecular weight of 643.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 171515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171515457 — identifiers, structure, computed properties (public domain)

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