1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C29H32FN7O3 — CID 146300629

About 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 146300629) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 146300629
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C1
• InChI: InChI=1S/C29H32FN7O3/c1-19-27(20-12-21-17-40-18-25(21)31-13-20)34-37(23-6-4-3-5-7-23)28(19)33-29(38)32-24-15-35(10-11-39-2)16-26(24)36-9-8-22(30)14-36/h3-9,12-14,24,26H,10-11,15-18H2,1-2H3,(H2,32,33,38)/t24-,26-/m1/s1
• InChIKey: PUYZUOZNAWSENQ-AOYPEHQESA-N
• XLogP: 3.91
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 146300629) is 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C1.

What is the InChIKey of 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is PUYZUOZNAWSENQ-AOYPEHQESA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-19-27(20-12-21-17-40-18-25(21)31-13-20)34-37(23-6-4-3-5-7-23)28(19)33-29(38)32-24-15-35(10-11-39-2)16-26(24)36-9-8-22(30)14-36/h3-9,12-14,24,26H,10-11,15-18H2,1-2H3,(H2,32,33,38)/t24-,26-/m1/s1.

What are the key properties of 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 545.62 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 146300629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).