benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid

C30H34F3N5O4 — CID 90301095

About benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid

benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid (PubChem CID 90301095) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
• PubChem CID: 90301095
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(N(Cc4ccccc4)C(=O)O)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
• InChI: InChI=1S/C30H34F3N5O4/c1-30(2,3)42-28(39)34-25-11-18(9-10-19(25)20-12-23(32)24(33)13-22(20)31)37-15-21-26(16-37)35-36-27(21)38(29(40)41)14-17-7-5-4-6-8-17/h4-8,12-13,18-19,25H,9-11,14-16H2,1-3H3,(H,34,39)(H,35,36)(H,40,41)/t18-,19+,25-/m0/s1
• InChIKey: OEHUYGTWPQVDCV-CEYNDMKZSA-N
• XLogP: 6.06
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?

The IUPAC name of benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid (CID 90301095) is benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid.

What is the SMILES notation for benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?

The canonical SMILES for benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(N(Cc4ccccc4)C(=O)O)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.

What is the InChIKey of benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?

The InChIKey is OEHUYGTWPQVDCV-CEYNDMKZSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-30(2,3)42-28(39)34-25-11-18(9-10-19(25)20-12-23(32)24(33)13-22(20)31)37-15-21-26(16-37)35-36-27(21)38(29(40)41)14-17-7-5-4-6-8-17/h4-8,12-13,18-19,25H,9-11,14-16H2,1-3H3,(H,34,39)(H,35,36)(H,40,41)/t18-,19+,25-/m0/s1.

What are the key properties of benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?

benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid has a molecular weight of 585.63 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 90301095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).