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

C29H31F2N7O3 — CID 146300565

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

1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 146300565) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 146300565
• Molecular Formula: C29H31F2N7O3
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.25
• IUPAC Name: 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](n2cc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C1
• InChI: InChI=1S/C29H31F2N7O3/c1-18-27(19-10-20-16-41-17-25(20)32-11-19)35-38(21-6-4-3-5-7-21)28(18)34-29(39)33-24-14-36(8-9-40-2)15-26(24)37-12-22(30)23(31)13-37/h3-7,10-13,24,26H,8-9,14-17H2,1-2H3,(H2,33,34,39)/t24-,26-/m1/s1
• InChIKey: IZPITDFTWNMBSX-AOYPEHQESA-N
• XLogP: 4.05
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 146300565) is 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](n2cc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C1.

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

The InChIKey is IZPITDFTWNMBSX-AOYPEHQESA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-18-27(19-10-20-16-41-17-25(20)32-11-19)35-38(21-6-4-3-5-7-21)28(18)34-29(39)33-24-14-36(8-9-40-2)15-26(24)37-12-22(30)23(31)13-37/h3-7,10-13,24,26H,8-9,14-17H2,1-2H3,(H2,33,34,39)/t24-,26-/m1/s1.

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

1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 563.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146300565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).