[4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea

C60H64F8N10O2 — CID 155083508

About [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea

[4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea (PubChem CID 155083508) has the molecular formula C60H64F8N10O2 and a molecular weight of 1109.22 g/mol. Its IUPAC name is [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea
• PubChem CID: 155083508
• Molecular Formula: C60H64F8N10O2
• Molecular Weight: 1109.22 g/mol
• Exact Mass: 1108.51
• IUPAC Name: [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea
• SMILES: CCc1cc(CC(C)(C)CN2Cc3c(nn(-c4c(C)cccc4C)c3-c3ccc(NC(N)=O)cc3)C2(C)C)cc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C60H64F8N10O2/c1-11-35-22-34(27-56(5,6)31-76-30-42-50(37-17-20-40(21-18-37)71-54(69)79)77(73-52(42)58(76,9)10)48-32(3)14-13-15-33(48)4)23-36(12-2)49(35)78-51(41-25-46(62)47(26-45(41)61)72-55(70)80)43-29-75(57(7,8)53(43)74-78)28-38-16-19-39(59(63,64)65)24-44(38)60(66,67)68/h13-26H,11-12,27-31H2,1-10H3,(H3,69,71,79)(H3,70,72,80)
• InChIKey: HJGVIMXKHPRIRD-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 152.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.22
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea?

The IUPAC name of [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea (CID 155083508) is [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea.

What is the SMILES notation for [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea?

The canonical SMILES for [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea is CCc1cc(CC(C)(C)CN2Cc3c(nn(-c4c(C)cccc4C)c3-c3ccc(NC(N)=O)cc3)C2(C)C)cc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea?

The InChIKey is HJGVIMXKHPRIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64F8N10O2/c1-11-35-22-34(27-56(5,6)31-76-30-42-50(37-17-20-40(21-18-37)71-54(69)79)77(73-52(42)58(76,9)10)48-32(3)14-13-15-33(48)4)23-36(12-2)49(35)78-51(41-25-46(62)47(26-45(41)61)72-55(70)80)43-29-75(57(7,8)53(43)74-78)28-38-16-19-39(59(63,64)65)24-44(38)60(66,67)68/h13-26H,11-12,27-31H2,1-10H3,(H3,69,71,79)(H3,70,72,80).

What are the key properties of [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea?

[4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea has a molecular weight of 1109.22 g/mol, XLogP of 14.00, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 155083508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).