1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea

C47H36F6N12O2 — CID 145388548

About 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea

1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea (PubChem CID 145388548) has the molecular formula C47H36F6N12O2 and a molecular weight of 914.87 g/mol. Its IUPAC name is 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
• PubChem CID: 145388548
• Molecular Formula: C47H36F6N12O2
• Molecular Weight: 914.87 g/mol
• Exact Mass: 914.30
• IUPAC Name: 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
• SMILES: O=C(NCC1c2c(F)cccc2-c2cncn21)Nc1cc(F)c(-c2cnn(Cc3ccc(F)c4c3-c3cncn3C4CNC(=O)Nc3cc(F)c(-c4cnn(CC5CC5)c4)cc3F)c2)cc1F
• InChI: InChI=1S/C47H36F6N12O2/c48-31-3-1-2-28-39-14-54-22-64(39)41(44(28)31)16-56-46(66)60-37-11-34(51)30(9-36(37)53)27-13-59-63(21-27)19-25-6-7-32(49)45-42(65-23-55-15-40(65)43(25)45)17-57-47(67)61-38-10-33(50)29(8-35(38)52)26-12-58-62(20-26)18-24-4-5-24/h1-3,6-15,20-24,41-42H,4-5,16-19H2,(H2,56,60,66)(H2,57,61,67)
• InChIKey: RYGPRKKREPAUFX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 153.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.87
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea (CID 145388548) is 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea is O=C(NCC1c2c(F)cccc2-c2cncn21)Nc1cc(F)c(-c2cnn(Cc3ccc(F)c4c3-c3cncn3C4CNC(=O)Nc3cc(F)c(-c4cnn(CC5CC5)c4)cc3F)c2)cc1F.

What is the InChIKey of 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea?

The InChIKey is RYGPRKKREPAUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F6N12O2/c48-31-3-1-2-28-39-14-54-22-64(39)41(44(28)31)16-56-46(66)60-37-11-34(51)30(9-36(37)53)27-13-59-63(21-27)19-25-6-7-32(49)45-42(65-23-55-15-40(65)43(25)45)17-57-47(67)61-38-10-33(50)29(8-35(38)52)26-12-58-62(20-26)18-24-4-5-24/h1-3,6-15,20-24,41-42H,4-5,16-19H2,(H2,56,60,66)(H2,57,61,67).

What are the key properties of 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea?

1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea has a molecular weight of 914.87 g/mol, XLogP of 8.88, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,5-difluorophenyl]-3-[[9-[[4-[2,5-difluoro-4-[(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)methylcarbamoylamino]phenyl]pyrazol-1-yl]methyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea is sourced from PubChem (CID 145388548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).