1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C28H30F3N5O4S — CID 87596499

About 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 87596499) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 87596499
• Molecular Formula: C28H30F3N5O4S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.20
• IUPAC Name: 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: Cc1ccc(F)cc1S(=O)(=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NCC(F)F)cc3)n2)CC1
• InChI: InChI=1S/C28H30F3N5O4S/c1-17-3-6-20(29)13-22(17)41(38,39)28(9-10-28)23-14-25(36-11-12-40-16-18(36)2)35-26(34-23)19-4-7-21(8-5-19)33-27(37)32-15-24(30)31/h3-8,13-14,18,24H,9-12,15-16H2,1-2H3,(H2,32,33,37)/t18-/m0/s1
• InChIKey: ZTWURGBJGQLLBE-SFHVURJKSA-N
• XLogP: 4.67
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 87596499) is 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is Cc1ccc(F)cc1S(=O)(=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NCC(F)F)cc3)n2)CC1.

What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is ZTWURGBJGQLLBE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-17-3-6-20(29)13-22(17)41(38,39)28(9-10-28)23-14-25(36-11-12-40-16-18(36)2)35-26(34-23)19-4-7-21(8-5-19)33-27(37)32-15-24(30)31/h3-8,13-14,18,24H,9-12,15-16H2,1-2H3,(H2,32,33,37)/t18-/m0/s1.

What are the key properties of 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 589.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87596499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).