1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

C27H29F2N7O4 — CID 118129023

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 118129023) has the molecular formula C27H29F2N7O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 118129023
• Molecular Formula: C27H29F2N7O4
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(OC[C@@H](O)CO)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(c2cn[nH]c2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H29F2N7O4/c1-16-25(36(18-5-3-2-4-6-18)34-26(16)40-15-20(38)14-37)33-27(39)32-24-13-35(19-10-30-31-11-19)12-21(24)17-7-8-22(28)23(29)9-17/h2-11,20-21,24,37-38H,12-15H2,1H3,(H,30,31)(H2,32,33,39)/t20-,21-,24+/m0/s1
• InChIKey: IYUFXZVUJOKICH-AWRGLXIESA-N
• XLogP: 2.71
• TPSA: 140.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 118129023) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is Cc1c(OC[C@@H](O)CO)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(c2cn[nH]c2)C[C@H]1c1ccc(F)c(F)c1.

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

The InChIKey is IYUFXZVUJOKICH-AWRGLXIESA-N. The full InChI is InChI=1S/C27H29F2N7O4/c1-16-25(36(18-5-3-2-4-6-18)34-26(16)40-15-20(38)14-37)33-27(39)32-24-13-35(19-10-30-31-11-19)12-21(24)17-7-8-22(28)23(29)9-17/h2-11,20-21,24,37-38H,12-15H2,1H3,(H,30,31)(H2,32,33,39)/t20-,21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 553.57 g/mol, XLogP of 2.71, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).