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

C90H97F6N23O8 — CID 146300595

About 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 146300595) has the molecular formula C90H97F6N23O8 and a molecular weight of 1742.91 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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 146300595
• Molecular Formula: C90H97F6N23O8
• Molecular Weight: 1742.91 g/mol
• Exact Mass: 1741.78
• 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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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)C(COCCN3C[C@@H](n5cc(F)c(F)c5)[C@H](NC(=O)Nc5c(C)c(-c6cnc7c(c6)C(COCCN6C[C@@H](n8cc(F)c(F)c8)[C@H](NC(=O)Nc8c(C)c(-c9cnc%10c(c9)CN(CCO)C%10)nn8-c8ccccc8)C6)N(C)C7)nn5-c5ccccc5)C3)OC4)nn2-c2ccccc2)C1
• InChI: InChI=1S/C90H97F6N23O8/c1-53-82(56-29-59-35-110(21-25-120)43-71(59)97-32-56)106-117(60-15-9-6-10-16-60)85(53)103-89(122)101-74-45-112(48-78(74)115-38-67(93)68(94)39-115)23-27-125-51-80-63-30-57(33-98-72(63)42-109(80)4)83-54(2)86(118(107-83)61-17-11-7-12-18-61)104-90(123)102-75-46-113(49-79(75)116-40-69(95)70(96)41-116)24-28-126-52-81-64-31-58(34-99-76(64)50-127-81)84-55(3)87(119(108-84)62-19-13-8-14-20-62)105-88(121)100-73-44-111(22-26-124-5)47-77(73)114-36-65(91)66(92)37-114/h6-20,29-34,36-41,73-75,77-81,120H,21-28,35,42-52H2,1-5H3,(H2,100,105,121)(H2,101,103,122)(H2,102,104,123)/t73-,74-,75-,77-,78-,79-,80?,81?/m1/s1
• InChIKey: KRXSJPYERKQALB-QNNCBBRUSA-N
• XLogP: 11.18
• TPSA: 303.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1742.91
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 146300595) is 1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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-[[3-[5-[[(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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[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)C(COCCN3C[C@@H](n5cc(F)c(F)c5)[C@H](NC(=O)Nc5c(C)c(-c6cnc7c(c6)C(COCCN6C[C@@H](n8cc(F)c(F)c8)[C@H](NC(=O)Nc8c(C)c(-c9cnc%10c(c9)CN(CCO)C%10)nn8-c8ccccc8)C6)N(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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is KRXSJPYERKQALB-QNNCBBRUSA-N. The full InChI is InChI=1S/C90H97F6N23O8/c1-53-82(56-29-59-35-110(21-25-120)43-71(59)97-32-56)106-117(60-15-9-6-10-16-60)85(53)103-89(122)101-74-45-112(48-78(74)115-38-67(93)68(94)39-115)23-27-125-51-80-63-30-57(33-98-72(63)42-109(80)4)83-54(2)86(118(107-83)61-17-11-7-12-18-61)104-90(123)102-75-46-113(49-79(75)116-40-69(95)70(96)41-116)24-28-126-52-81-64-31-58(34-99-76(64)50-127-81)84-55(3)87(119(108-84)62-19-13-8-14-20-62)105-88(121)100-73-44-111(22-26-124-5)47-77(73)114-36-65(91)66(92)37-114/h6-20,29-34,36-41,73-75,77-81,120H,21-28,35,42-52H2,1-5H3,(H2,100,105,121)(H2,101,103,122)(H2,102,104,123)/t73-,74-,75-,77-,78-,79-,80?,81?/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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 1742.91 g/mol, XLogP of 11.18, 30 rotatable bonds, 7 hydrogen bond donors, and 25 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-[[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]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).