1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

C59H63F4N15O5 — CID 146300572

About 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 146300572) has the molecular formula C59H63F4N15O5 and a molecular weight of 1138.24 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 146300572
• Molecular Formula: C59H63F4N15O5
• Molecular Weight: 1138.24 g/mol
• Exact Mass: 1137.51
• IUPAC Name: 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](n2cc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)C(COCCN3C[C@@H](n5cc(F)c(F)c5)[C@H](NC(=O)Nc5c(C)c(-c6cnc7c(c6)CN(C)C7)nn5-c5ccccc5)C3)OC4)nn2-c2ccccc2)C1
• InChI: InChI=1S/C59H63F4N15O5/c1-35-54(37-19-39-23-72(3)28-47(39)64-21-37)70-77(40-11-7-5-8-12-40)56(35)68-59(80)67-49-30-74(32-52(49)76-26-45(62)46(63)27-76)16-18-82-34-53-42-20-38(22-65-50(42)33-83-53)55-36(2)57(78(71-55)41-13-9-6-10-14-41)69-58(79)66-48-29-73(15-17-81-4)31-51(48)75-24-43(60)44(61)25-75/h5-14,19-22,24-27,48-49,51-53H,15-18,23,28-34H2,1-4H3,(H2,66,69,79)(H2,67,68,80)/t48-,49-,51-,52-,53?/m1/s1
• InChIKey: PHZVJZXXIPCZGQ-WWJQPNHJSA-N
• XLogP: 7.93
• TPSA: 190.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.24
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (CID 146300572) is 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](n2cc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)C(COCCN3C[C@@H](n5cc(F)c(F)c5)[C@H](NC(=O)Nc5c(C)c(-c6cnc7c(c6)CN(C)C7)nn5-c5ccccc5)C3)OC4)nn2-c2ccccc2)C1.

What is the InChIKey of 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is PHZVJZXXIPCZGQ-WWJQPNHJSA-N. The full InChI is InChI=1S/C59H63F4N15O5/c1-35-54(37-19-39-23-72(3)28-47(39)64-21-37)70-77(40-11-7-5-8-12-40)56(35)68-59(80)67-49-30-74(32-52(49)76-26-45(62)46(63)27-76)16-18-82-34-53-42-20-38(22-65-50(42)33-83-53)55-36(2)57(78(71-55)41-13-9-6-10-14-41)69-58(79)66-48-29-73(15-17-81-4)31-51(48)75-24-43(60)44(61)25-75/h5-14,19-22,24-27,48-49,51-53H,15-18,23,28-34H2,1-4H3,(H2,66,69,79)(H2,67,68,80)/t48-,49-,51-,52-,53?/m1/s1.

What are the key properties of 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1138.24 g/mol, XLogP of 7.93, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146300572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).