(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol

C102H98F7N9O5S — CID 158173144

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol (PubChem CID 158173144) has the molecular formula C102H98F7N9O5S and a molecular weight of 1695.02 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol
• PubChem CID: 158173144
• Molecular Formula: C102H98F7N9O5S
• Molecular Weight: 1695.02 g/mol
• Exact Mass: 1693.73
• IUPAC Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol
• SMILES: COc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1F.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1F.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12
• InChI: InChI=1S/C27H25FN2OS.C26H26F2N2O2.C25H23F3N2O.C24H24FN3O/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25;1-26-14-16-15-29-30(19-11-9-18(27)10-12-19)22(16)13-17(26)5-3-7-21(26)25(31)20-6-4-8-23(32-2)24(20)28;1-25-13-15-14-29-30(19-8-5-17(26)6-9-19)23(15)11-16(25)3-2-4-21(25)24(31)20-10-7-18(27)12-22(20)28;1-24-14-17-15-27-28(20-7-5-19(25)6-8-20)22(17)13-18(24)3-2-4-21(24)23(29)16-9-11-26-12-10-16/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3;4,6,8-13,15,21,25,31H,3,5,7,14H2,1-2H3;5-12,14,21,24,31H,2-4,13H2,1H3;5-13,15,21,23,29H,2-4,14H2,1H3/t23-,26+,27+;21-,25+,26+;21-,24+,25+;21-,23+,24+/m1111/s1
• InChIKey: FXRTVKGUIXJGNX-AOCOPYANSA-N
• XLogP: 23.00
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.02
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol?

The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol (CID 158173144) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol.

What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol?

The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol is COc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1F.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1F.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12.

What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol?

The InChIKey is FXRTVKGUIXJGNX-AOCOPYANSA-N. The full InChI is InChI=1S/C27H25FN2OS.C26H26F2N2O2.C25H23F3N2O.C24H24FN3O/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25;1-26-14-16-15-29-30(19-11-9-18(27)10-12-19)22(16)13-17(26)5-3-7-21(26)25(31)20-6-4-8-23(32-2)24(20)28;1-25-13-15-14-29-30(19-8-5-17(26)6-9-19)23(15)11-16(25)3-2-4-21(25)24(31)20-10-7-18(27)12-22(20)28;1-24-14-17-15-27-28(20-7-5-19(25)6-8-20)22(17)13-18(24)3-2-4-21(24)23(29)16-9-11-26-12-10-16/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3;4,6,8-13,15,21,25,31H,3,5,7,14H2,1-2H3;5-12,14,21,24,31H,2-4,13H2,1H3;5-13,15,21,23,29H,2-4,14H2,1H3/t23-,26+,27+;21-,25+,26+;21-,24+,25+;21-,23+,24+/m1111/s1.

What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol?

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol has a molecular weight of 1695.02 g/mol, XLogP of 23.00, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,4-difluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol is sourced from PubChem (CID 158173144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).