(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

C24H23ClFN3O2 — CID 52931925

IUPAC(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CC(O)c1cc(Cl)ccn1
InChIInChI=1S/C24H23ClFN3O2/c1-23-12-15-14-28-29(19-4-2-18(26)3-5-19)21(15)10-16(23)6-8-24(23,31)13-22(30)20-11-17(25)7-9-27-20/h2-5,7,9-11,14,22,30-31H,6,8,12-13H2,1H3/t22?,23-,24+/m0/s1
InChIKeyBDORRSAHHBYFIB-YDUIRMPASA-N
MW439.92 g/mol
LogP4.65
Rot. Bonds4

About (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (PubChem CID 52931925) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.

Molecular Properties

Compound Name(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
PubChem CID52931925
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CC(O)c1cc(Cl)ccn1
InChIInChI=1S/C24H23ClFN3O2/c1-23-12-15-14-28-29(19-4-2-18(26)3-5-19)21(15)10-16(23)6-8-24(23,31)13-22(30)20-11-17(25)7-9-27-20/h2-5,7,9-11,14,22,30-31H,6,8,12-13H2,1H3/t22?,23-,24+/m0/s1
InChIKeyBDORRSAHHBYFIB-YDUIRMPASA-N
XLogP4.65
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The IUPAC name of (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (CID 52931925) is (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.
What is the SMILES notation for (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The canonical SMILES for (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CC(O)c1cc(Cl)ccn1.
What is the InChIKey of (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The InChIKey is BDORRSAHHBYFIB-YDUIRMPASA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-23-12-15-14-28-29(19-4-2-18(26)3-5-19)21(15)10-16(23)6-8-24(23,31)13-22(30)20-11-17(25)7-9-27-20/h2-5,7,9-11,14,22,30-31H,6,8,12-13H2,1H3/t22?,23-,24+/m0/s1.
What are the key properties of (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
(4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol has a molecular weight of 439.92 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-5-[2-(4-chloro-2-pyridinyl)-2-hydroxyethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is sourced from PubChem (CID 52931925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).