3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C67H72F11N9O — CID 166885831

About 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 166885831) has the molecular formula C67H72F11N9O and a molecular weight of 1228.35 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 166885831
• Molecular Formula: C67H72F11N9O
• Molecular Weight: 1228.35 g/mol
• Exact Mass: 1227.57
• IUPAC Name: 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](c2c(F)cc(N[C@@H]3CN(CCCF)CC34CC4C[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4c(F)cc(N5CCC[C@@H]6CN(CCCF)C[C@@H]65)cc4F)N3CC(F)(F)CO)cc2F)N1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C67H72F11N9O/c1-39-22-42-23-40(43-31-79-82(2)32-43)11-16-50(42)63(87(39)47-14-12-44(13-15-47)67(76,77)78)60-53(70)25-46(26-54(60)71)80-59-35-84(20-7-18-69)36-65(59)30-45(65)24-48-27-52-51-9-3-4-10-57(51)81-62(52)64(86(48)37-66(74,75)38-88)61-55(72)28-49(29-56(61)73)85-21-5-8-41-33-83(19-6-17-68)34-58(41)85/h3-4,9-16,23,25-26,28-29,31-32,39,41,45,48,58-59,63-64,80-81,88H,5-8,17-22,24,27,30,33-38H2,1-2H3/t39-,41-,45?,48-,58+,59-,63+,64-,65?/m1/s1
• InChIKey: JZOREYGCBNTANN-DELJTZLUSA-N
• XLogP: 13.44
• TPSA: 82.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.35
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 166885831) is 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](c2c(F)cc(N[C@@H]3CN(CCCF)CC34CC4C[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4c(F)cc(N5CCC[C@@H]6CN(CCCF)C[C@@H]65)cc4F)N3CC(F)(F)CO)cc2F)N1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is JZOREYGCBNTANN-DELJTZLUSA-N. The full InChI is InChI=1S/C67H72F11N9O/c1-39-22-42-23-40(43-31-79-82(2)32-43)11-16-50(42)63(87(39)47-14-12-44(13-15-47)67(76,77)78)60-53(70)25-46(26-54(60)71)80-59-35-84(20-7-18-69)36-65(59)30-45(65)24-48-27-52-51-9-3-4-10-57(51)81-62(52)64(86(48)37-66(74,75)38-88)61-55(72)28-49(29-56(61)73)85-21-5-8-41-33-83(19-6-17-68)34-58(41)85/h3-4,9-16,23,25-26,28-29,31-32,39,41,45,48,58-59,63-64,80-81,88H,5-8,17-22,24,27,30,33-38H2,1-2H3/t39-,41-,45?,48-,58+,59-,63+,64-,65?/m1/s1.

What are the key properties of 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 1228.35 g/mol, XLogP of 13.44, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-[(4aR,7aR)-6-(3-fluoropropyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2,6-difluorophenyl]-3-[[(7S)-7-[3,5-difluoro-4-[(1S,3R)-3-methyl-6-(1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]anilino]-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 166885831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).