1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

C29H31F2N7O3 — CID 148775096

About 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 148775096) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 148775096
• Molecular Formula: C29H31F2N7O3
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.25
• IUPAC Name: 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1CC(c2cc(F)cc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)C1
• InChI: InChI=1S/C29H31F2N7O3/c1-18-26(20-14-32-29(41-3)33-15-20)36-38(23-7-5-4-6-8-23)27(18)35-28(39)34-25-17-37(9-10-40-2)16-24(25)19-11-21(30)13-22(31)12-19/h4-8,11-15,24-25H,9-10,16-17H2,1-3H3,(H2,34,35,39)/t24?,25-/m1/s1
• InChIKey: OJEPSMXBXPWTMJ-WUBHUQEYSA-N
• XLogP: 4.16
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 148775096) is 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1CC(c2cc(F)cc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)C1.

What is the InChIKey of 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is OJEPSMXBXPWTMJ-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-18-26(20-14-32-29(41-3)33-15-20)36-38(23-7-5-4-6-8-23)27(18)35-28(39)34-25-17-37(9-10-40-2)16-24(25)19-11-21(30)13-22(31)12-19/h4-8,11-15,24-25H,9-10,16-17H2,1-3H3,(H2,34,35,39)/t24?,25-/m1/s1.

What are the key properties of 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 563.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 148775096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).