1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea

C28H27F2N9OS — CID 71041409

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041409) has the molecular formula C28H27F2N9OS and a molecular weight of 575.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 71041409
• Molecular Formula: C28H27F2N9OS
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.20
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2cn(C)cn2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H27F2N9OS/c1-17-26(25-13-37(2)16-31-25)35-39(20-6-4-3-5-7-20)27(17)33-28(40)32-24-14-38(11-19-15-41-36-34-19)12-21(24)18-8-9-22(29)23(30)10-18/h3-10,13,15-16,21,24H,11-12,14H2,1-2H3,(H2,32,33,40)/t21-,24+/m0/s1
• InChIKey: UDHIWNRHVGVEGL-XUZZJYLKSA-N
• XLogP: 4.50
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 71041409) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cn(C)cn2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is UDHIWNRHVGVEGL-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H27F2N9OS/c1-17-26(25-13-37(2)16-31-25)35-39(20-6-4-3-5-7-20)27(17)33-28(40)32-24-14-38(11-19-15-41-36-34-19)12-21(24)18-8-9-22(29)23(30)10-18/h3-10,13,15-16,21,24H,11-12,14H2,1-2H3,(H2,32,33,40)/t21-,24+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 575.65 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).