(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile

C21H22FN3O — CID 164619729

IUPAC(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CC#N
InChIInChI=1S/C21H22FN3O/c1-21-12-14-13-24-25(17-7-5-16(22)6-8-17)19(14)11-15(21)3-2-4-18(21)20(26)9-10-23/h5-8,11,13,18,20,26H,2-4,9,12H2,1H3/t18-,20+,21+/m1/s1
InChIKeyCPESZBNARSYUSM-GIVPXCGWSA-N
MW351.43 g/mol
LogP4.03
Rot. Bonds3

About (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile

(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile (PubChem CID 164619729) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
PubChem CID164619729
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CC#N
InChIInChI=1S/C21H22FN3O/c1-21-12-14-13-24-25(17-7-5-16(22)6-8-17)19(14)11-15(21)3-2-4-18(21)20(26)9-10-23/h5-8,11,13,18,20,26H,2-4,9,12H2,1H3/t18-,20+,21+/m1/s1
InChIKeyCPESZBNARSYUSM-GIVPXCGWSA-N
XLogP4.03
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile?
The IUPAC name of (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile (CID 164619729) is (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile?
The canonical SMILES for (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CC#N.
What is the InChIKey of (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile?
The InChIKey is CPESZBNARSYUSM-GIVPXCGWSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-21-12-14-13-24-25(17-7-5-16(22)6-8-17)19(14)11-15(21)3-2-4-18(21)20(26)9-10-23/h5-8,11,13,18,20,26H,2-4,9,12H2,1H3/t18-,20+,21+/m1/s1.
What are the key properties of (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile?
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile has a molecular weight of 351.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 164619729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).