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

C28H31FN4O2 — CID 59612827

IUPAC1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C28H31FN4O2/c1-3-30-26(34)32-24-7-5-4-6-19(24)12-14-28(35)15-13-21-16-25-20(17-27(21,28)2)18-31-33(25)23-10-8-22(29)9-11-23/h4-11,16,18,35H,3,12-15,17H2,1-2H3,(H2,30,32,34)/t27-,28-/m0/s1
InChIKeyIBPAVCQHJHVKOL-NSOVKSMOSA-N
MW474.58 g/mol
LogP5.26
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]phenyl]-3-ethylurea

1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-3-ethylurea (PubChem CID 59612827) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 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]phenyl]-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]phenyl]-3-ethylurea
PubChem CID59612827
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C28H31FN4O2/c1-3-30-26(34)32-24-7-5-4-6-19(24)12-14-28(35)15-13-21-16-25-20(17-27(21,28)2)18-31-33(25)23-10-8-22(29)9-11-23/h4-11,16,18,35H,3,12-15,17H2,1-2H3,(H2,30,32,34)/t27-,28-/m0/s1
InChIKeyIBPAVCQHJHVKOL-NSOVKSMOSA-N
XLogP5.26
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.26
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]phenyl]-3-ethylurea with MolForge

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Related Compounds

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-prop-2-enylbenzamide
CID 24945389
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide
CID 24945548
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide
CID 24945619
1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 155920147
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-ethylbenzamide
CID 24945221
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-propylbenzamide
CID 24945386
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 24945468
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-tert-butylbenzamide
CID 24945705
4-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71451108
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71460130
1-(3-fluorophenyl)-N-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164627847

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]phenyl]-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]phenyl]-3-ethylurea (CID 59612827) is 1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-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]phenyl]-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]phenyl]-3-ethylurea is CCNC(=O)Nc1ccccc1CC[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]phenyl]-3-ethylurea?
The InChIKey is IBPAVCQHJHVKOL-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-3-30-26(34)32-24-7-5-4-6-19(24)12-14-28(35)15-13-21-16-25-20(17-27(21,28)2)18-31-33(25)23-10-8-22(29)9-11-23/h4-11,16,18,35H,3,12-15,17H2,1-2H3,(H2,30,32,34)/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]phenyl]-3-ethylurea?
1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-3-ethylurea has a molecular weight of 474.58 g/mol, XLogP of 5.26, 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]phenyl]-3-ethylurea is sourced from PubChem (CID 59612827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).