(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol

C24H24FN3O — CID 10452933

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1
InChIInChI=1S/C24H24FN3O/c1-24-14-17-15-27-28(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/h5-13,15,21,23,29H,2-4,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDFEMSYAWXROBIG-NHTMILBNSA-N
MW389.47 g/mol
LogP4.89
Rot. Bonds3

About (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]-pyridin-4-ylmethanol (PubChem CID 10452933) has the molecular formula C24H24FN3O and a molecular weight of 389.47 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]-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]-pyridin-4-ylmethanol
PubChem CID10452933
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-4-ylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1
InChIInChI=1S/C24H24FN3O/c1-24-14-17-15-27-28(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/h5-13,15,21,23,29H,2-4,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDFEMSYAWXROBIG-NHTMILBNSA-N
XLogP4.89
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-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]-pyridin-4-ylmethanol (CID 10452933) is (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]-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]-pyridin-4-ylmethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1.
What is the InChIKey of (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 DFEMSYAWXROBIG-NHTMILBNSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-24-14-17-15-27-28(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/h5-13,15,21,23,29H,2-4,14H2,1H3/t21-,23+,24+/m1/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]-pyridin-4-ylmethanol?
(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 389.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-pyridin-4-ylmethanol is sourced from PubChem (CID 10452933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).