1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C30H35F7N6O3 — CID 169075867

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075867) has the molecular formula C30H35F7N6O3 and a molecular weight of 660.64 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• PubChem CID: 169075867
• Molecular Formula: C30H35F7N6O3
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.27
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• SMILES: COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
• InChI: InChI=1S/C30H35F7N6O3/c1-41-9-11-42(12-10-41)22-7-8-38-27(24(22)30(35,36)37)43-15-19(23-20(31)13-18(46-2)14-21(23)32)25(28(43)44)40-29(45)39-17-5-3-16(4-6-17)26(33)34/h7-8,13-14,16-17,19,25-26H,3-6,9-12,15H2,1-2H3,(H2,39,40,45)/t16?,17?,19-,25-/m0/s1
• InChIKey: ASQJCUWMVCQJMD-KTESNLLYSA-N
• XLogP: 4.76
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075867) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The InChIKey is ASQJCUWMVCQJMD-KTESNLLYSA-N. The full InChI is InChI=1S/C30H35F7N6O3/c1-41-9-11-42(12-10-41)22-7-8-38-27(24(22)30(35,36)37)43-15-19(23-20(31)13-18(46-2)14-21(23)32)25(28(43)44)40-29(45)39-17-5-3-16(4-6-17)26(33)34/h7-8,13-14,16-17,19,25-26H,3-6,9-12,15H2,1-2H3,(H2,39,40,45)/t16?,17?,19-,25-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 660.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).