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

C26H32F2N6O2 — CID 71041236

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

1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041236) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041236
• Molecular Formula: C26H32F2N6O2
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.26
• IUPAC Name: 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H32F2N6O2/c1-26(2,29)23-14-24(34(32-23)18-7-5-4-6-8-18)31-25(35)30-22-16-33(11-12-36-3)15-19(22)17-9-10-20(27)21(28)13-17/h4-10,13-14,19,22H,11-12,15-16,29H2,1-3H3,(H2,30,31,35)/t19-,22+/m0/s1
• InChIKey: BOPJRQWJXIQFPK-SIKLNZKXSA-N
• XLogP: 3.58
• TPSA: 97.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041236) is 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is BOPJRQWJXIQFPK-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-26(2,29)23-14-24(34(32-23)18-7-5-4-6-8-18)31-25(35)30-22-16-33(11-12-36-3)15-19(22)17-9-10-20(27)21(28)13-17/h4-10,13-14,19,22H,11-12,15-16,29H2,1-3H3,(H2,30,31,35)/t19-,22+/m0/s1.

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

1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 498.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).