3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide

C50H44F7N17O2 — CID 174281231

About 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide

3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide (PubChem CID 174281231) has the molecular formula C50H44F7N17O2 and a molecular weight of 1048.00 g/mol. Its IUPAC name is 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide.

Molecular Properties

• Compound Name: 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide
• PubChem CID: 174281231
• Molecular Formula: C50H44F7N17O2
• Molecular Weight: 1048.00 g/mol
• Exact Mass: 1047.38
• IUPAC Name: 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide
• SMILES: CC(Cc1nn(C)c(-c2cc(NCC3(F)CC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c1-c1nncn1C)/C(N)=N/c1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C50H44F7N17O2/c1-25(43(58)65-37-16-26(41-30(19-62-71(41)4)44-66-60-23-69(44)2)17-39(64-37)74-21-32-29(47(74)76)9-7-11-34(32)50(55,56)57)14-35-40(45-67-61-24-70(45)3)42(72(5)68-35)27-15-36(59-22-48(51)12-13-48)63-38(18-27)73-20-31-28(46(73)75)8-6-10-33(31)49(52,53)54/h6-11,15-19,23-25H,12-14,20-22H2,1-5H3,(H,59,63)(H2,58,64,65)
• InChIKey: KVWBJLMFVNBFCK-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 213.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.00
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?

The IUPAC name of 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide (CID 174281231) is 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide.

What is the SMILES notation for 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?

The canonical SMILES for 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide is CC(Cc1nn(C)c(-c2cc(NCC3(F)CC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c1-c1nncn1C)/C(N)=N/c1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?

The InChIKey is KVWBJLMFVNBFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F7N17O2/c1-25(43(58)65-37-16-26(41-30(19-62-71(41)4)44-66-60-23-69(44)2)17-39(64-37)74-21-32-29(47(74)76)9-7-11-34(32)50(55,56)57)14-35-40(45-67-61-24-70(45)3)42(72(5)68-35)27-15-36(59-22-48(51)12-13-48)63-38(18-27)73-20-31-28(46(73)75)8-6-10-33(31)49(52,53)54/h6-11,15-19,23-25H,12-14,20-22H2,1-5H3,(H,59,63)(H2,58,64,65).

What are the key properties of 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?

3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide has a molecular weight of 1048.00 g/mol, XLogP of 8.01, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(1-fluorocyclopropyl)methylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]-2-methyl-N'-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide is sourced from PubChem (CID 174281231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).