1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

C30H28Cl2F3N5O3S2 — CID 66740707

About 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740707) has the molecular formula C30H28Cl2F3N5O3S2 and a molecular weight of 698.62 g/mol. Its IUPAC name is 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740707
• Molecular Formula: C30H28Cl2F3N5O3S2
• Molecular Weight: 698.62 g/mol
• Exact Mass: 697.10
• IUPAC Name: 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• SMILES: CC(C)(c1ccc(F)c(F)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H28Cl2F3N5O3S2/c1-30(2,19-6-9-25(34)26(35)13-19)27-16-36-29(40(27)20-7-10-24(33)23(32)14-20)44-17-18-5-8-21(15-22(18)31)45(42,43)38-28(41)37-39-11-3-4-12-39/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H2,37,38,41)
• InChIKey: NQRDVCPVECCBTF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The IUPAC name of 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740707) is 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

What is the SMILES notation for 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The canonical SMILES for 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is CC(C)(c1ccc(F)c(F)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The InChIKey is NQRDVCPVECCBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N5O3S2/c1-30(2,19-6-9-25(34)26(35)13-19)27-16-36-29(40(27)20-7-10-24(33)23(32)14-20)44-17-18-5-8-21(15-22(18)31)45(42,43)38-28(41)37-39-11-3-4-12-39/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H2,37,38,41).

What are the key properties of 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 698.62 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).