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

C28H30F2N4O2 — CID 59612810

IUPAC1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C28H30F2N4O2/c1-3-31-26(35)33-25-18(5-4-6-23(25)30)11-13-28(36)14-12-20-15-24-19(16-27(20,28)2)17-32-34(24)22-9-7-21(29)8-10-22/h4-10,15,17,36H,3,11-14,16H2,1-2H3,(H2,31,33,35)/t27-,28-/m0/s1
InChIKeyQKJZXKUNHYIZIL-NSOVKSMOSA-N
MW492.57 g/mol
LogP5.40
Rot. Bonds6

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

1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea (PubChem CID 59612810) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea
PubChem CID59612810
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C28H30F2N4O2/c1-3-31-26(35)33-25-18(5-4-6-23(25)30)11-13-28(36)14-12-20-15-24-19(16-27(20,28)2)17-32-34(24)22-9-7-21(29)8-10-22/h4-10,15,17,36H,3,11-14,16H2,1-2H3,(H2,31,33,35)/t27-,28-/m0/s1
InChIKeyQKJZXKUNHYIZIL-NSOVKSMOSA-N
XLogP5.40
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea?
The IUPAC name of 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea (CID 59612810) is 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea?
The canonical SMILES for 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea is CCNC(=O)Nc1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea?
The InChIKey is QKJZXKUNHYIZIL-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-3-31-26(35)33-25-18(5-4-6-23(25)30)11-13-28(36)14-12-20-15-24-19(16-27(20,28)2)17-32-34(24)22-9-7-21(29)8-10-22/h4-10,15,17,36H,3,11-14,16H2,1-2H3,(H2,31,33,35)/t27-,28-/m0/s1.
What are the key properties of 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea?
1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea has a molecular weight of 492.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea is sourced from PubChem (CID 59612810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).