1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea

C26H30F2N4O2S — CID 90156536

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea (PubChem CID 90156536) has the molecular formula C26H30F2N4O2S and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
• PubChem CID: 90156536
• Molecular Formula: C26H30F2N4O2S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2sc(C(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H30F2N4O2S/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33)/t19-,22+/m0/s1
• InChIKey: XIJJOSXHSHZJIU-SIKLNZKXSA-N
• XLogP: 5.45
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea (CID 90156536) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2sc(C(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?

The InChIKey is XIJJOSXHSHZJIU-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H30F2N4O2S/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33)/t19-,22+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea has a molecular weight of 500.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 90156536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).