2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C61H61F4N13O5 — CID 165411580

About 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411580) has the molecular formula C61H61F4N13O5 and a molecular weight of 1132.24 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411580
• Molecular Formula: C61H61F4N13O5
• Molecular Weight: 1132.24 g/mol
• Exact Mass: 1131.49
• IUPAC Name: 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)c1cc(-c2ccc(F)cc2-c2nncn2CCn2cnnc2-c2cnn(C)c2-c2cc(C3CC3)nc(N3Cc4c(cc(COCC5(O)CCC5)cc4C(F)(F)F)C3=O)c2)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1
• InChI: InChI=1S/C61H61F4N13O5/c1-35(2)50-21-40(23-52(70-50)77-28-39-7-6-36(18-44(39)57(77)79)26-66-31-59(81)12-4-13-59)43-11-10-42(62)25-45(43)55-72-67-33-75(55)16-17-76-34-68-73-56(76)47-27-69-74(3)54(47)41-22-51(38-8-9-38)71-53(24-41)78-29-48-46(58(78)80)19-37(20-49(48)61(63,64)65)30-83-32-60(82)14-5-15-60/h6-7,10-11,18-25,27,33-35,38,66,81-82H,4-5,8-9,12-17,26,28-32H2,1-3H3
• InChIKey: WFVGUMVAJWZSHW-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 207.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.24
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411580) is 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)c1cc(-c2ccc(F)cc2-c2nncn2CCn2cnnc2-c2cnn(C)c2-c2cc(C3CC3)nc(N3Cc4c(cc(COCC5(O)CCC5)cc4C(F)(F)F)C3=O)c2)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is WFVGUMVAJWZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61F4N13O5/c1-35(2)50-21-40(23-52(70-50)77-28-39-7-6-36(18-44(39)57(77)79)26-66-31-59(81)12-4-13-59)43-11-10-42(62)25-45(43)55-72-67-33-75(55)16-17-76-34-68-73-56(76)47-27-69-74(3)54(47)41-22-51(38-8-9-38)71-53(24-41)78-29-48-46(58(78)80)19-37(20-49(48)61(63,64)65)30-83-32-60(82)14-5-15-60/h6-7,10-11,18-25,27,33-35,38,66,81-82H,4-5,8-9,12-17,26,28-32H2,1-3H3.

What are the key properties of 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1132.24 g/mol, XLogP of 9.68, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).