1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H37F2N5O5 — CID 71041562

About 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041562) has the molecular formula C28H37F2N5O5 and a molecular weight of 561.63 g/mol. Its IUPAC name is 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041562
• Molecular Formula: C28H37F2N5O5
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.28
• IUPAC Name: 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](O)COC)nn2C2=CCCC=C2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H37F2N5O5/c1-18-26(35(20-7-5-4-6-8-20)33-27(18)40-17-21(36)16-39-3)32-28(37)31-25-15-34(11-12-38-2)14-22(25)19-9-10-23(29)24(30)13-19/h5,7-10,13,21-22,25,36H,4,6,11-12,14-17H2,1-3H3,(H2,31,32,37)/t21-,22+,25-/m1/s1
• InChIKey: RFHQNPBXQJLBTA-OTNCWRBYSA-N
• XLogP: 3.28
• TPSA: 110.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041562) is 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](O)COC)nn2C2=CCCC=C2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is RFHQNPBXQJLBTA-OTNCWRBYSA-N. The full InChI is InChI=1S/C28H37F2N5O5/c1-18-26(35(20-7-5-4-6-8-20)33-27(18)40-17-21(36)16-39-3)32-28(37)31-25-15-34(11-12-38-2)14-22(25)19-9-10-23(29)24(30)13-19/h5,7-10,13,21-22,25,36H,4,6,11-12,14-17H2,1-3H3,(H2,31,32,37)/t21-,22+,25-/m1/s1.

What are the key properties of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 561.63 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).