2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid

C28H29F2N3O4 — CID 86669846

IUPAC2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid
SMILESCC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1nccc(OC)c1C(F)C(=O)O
InChIInChI=1S/C28H29F2N3O4/c1-3-27-15-17-16-32-33(20-6-4-19(29)5-7-20)22(17)14-18(27)8-11-28(27,36)12-9-21-24(25(30)26(34)35)23(37-2)10-13-31-21/h4-7,10,13-14,16,25,36H,3,8-9,11-12,15H2,1-2H3,(H,34,35)/t25?,27-,28+/m0/s1
InChIKeySACSESWEJDSMMD-JOTUXTEUSA-N
MW509.55 g/mol
LogP5.00
Rot. Bonds8

About 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid

2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid (PubChem CID 86669846) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid
PubChem CID86669846
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid
SMILESCC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1nccc(OC)c1C(F)C(=O)O
InChIInChI=1S/C28H29F2N3O4/c1-3-27-15-17-16-32-33(20-6-4-19(29)5-7-20)22(17)14-18(27)8-11-28(27,36)12-9-21-24(25(30)26(34)35)23(37-2)10-13-31-21/h4-7,10,13-14,16,25,36H,3,8-9,11-12,15H2,1-2H3,(H,34,35)/t25?,27-,28+/m0/s1
InChIKeySACSESWEJDSMMD-JOTUXTEUSA-N
XLogP5.00
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid?
The IUPAC name of 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid (CID 86669846) is 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid is CC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1nccc(OC)c1C(F)C(=O)O.
What is the InChIKey of 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid?
The InChIKey is SACSESWEJDSMMD-JOTUXTEUSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-3-27-15-17-16-32-33(20-6-4-19(29)5-7-20)22(17)14-18(27)8-11-28(27,36)12-9-21-24(25(30)26(34)35)23(37-2)10-13-31-21/h4-7,10,13-14,16,25,36H,3,8-9,11-12,15H2,1-2H3,(H,34,35)/t25?,27-,28+/m0/s1.
What are the key properties of 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid?
2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4aS,5R)-4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxy-3-pyridinyl]-2-fluoroacetic acid is sourced from PubChem (CID 86669846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).