(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol

C22H21FN2OS — CID 10407417

IUPAC(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1
InChIInChI=1S/C22H21FN2OS/c1-22-11-15-12-24-25(18-5-3-17(23)4-6-18)20(15)10-16(22)2-7-19(22)21(26)14-8-9-27-13-14/h3-6,8-10,12-13,19,21,26H,2,7,11H2,1H3/t19-,21-,22+/m1/s1
InChIKeyTYVSKDRIADGEGC-FCEUIQTBSA-N
MW380.49 g/mol
LogP5.16
Rot. Bonds3

About (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol (PubChem CID 10407417) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol.

Molecular Properties

Compound Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
PubChem CID10407417
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1
InChIInChI=1S/C22H21FN2OS/c1-22-11-15-12-24-25(18-5-3-17(23)4-6-18)20(15)10-16(22)2-7-19(22)21(26)14-8-9-27-13-14/h3-6,8-10,12-13,19,21,26H,2,7,11H2,1H3/t19-,21-,22+/m1/s1
InChIKeyTYVSKDRIADGEGC-FCEUIQTBSA-N
XLogP5.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol?
The IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol (CID 10407417) is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol.
What is the SMILES notation for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol?
The canonical SMILES for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccsc1.
What is the InChIKey of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol?
The InChIKey is TYVSKDRIADGEGC-FCEUIQTBSA-N. The full InChI is InChI=1S/C22H21FN2OS/c1-22-11-15-12-24-25(18-5-3-17(23)4-6-18)20(15)10-16(22)2-7-19(22)21(26)14-8-9-27-13-14/h3-6,8-10,12-13,19,21,26H,2,7,11H2,1H3/t19-,21-,22+/m1/s1.
What are the key properties of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol?
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol has a molecular weight of 380.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol is sourced from PubChem (CID 10407417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).