3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea

C27H37FN4O — CID 70825263

IUPAC3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
SMILESCCCC(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)NC(=O)N(CC)CC
InChIInChI=1S/C27H37FN4O/c1-5-8-23(30-26(33)31(6-2)7-3)15-20-9-10-21-16-25-19(17-27(20,21)4)18-29-32(25)24-13-11-22(28)12-14-24/h11-14,16,18,20,23H,5-10,15,17H2,1-4H3,(H,30,33)/t20-,23?,27-/m1/s1
InChIKeyKYYYZMJWKYURQW-NHXZQCFESA-N
MW452.62 g/mol
LogP5.98
Rot. Bonds8

About 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea

3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea (PubChem CID 70825263) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
PubChem CID70825263
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
SMILESCCCC(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)NC(=O)N(CC)CC
InChIInChI=1S/C27H37FN4O/c1-5-8-23(30-26(33)31(6-2)7-3)15-20-9-10-21-16-25-19(17-27(20,21)4)18-29-32(25)24-13-11-22(28)12-14-24/h11-14,16,18,20,23H,5-10,15,17H2,1-4H3,(H,30,33)/t20-,23?,27-/m1/s1
InChIKeyKYYYZMJWKYURQW-NHXZQCFESA-N
XLogP5.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea with MolForge

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Related Compounds

1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea
CID 90918329
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 90752301
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
CID 75288891
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 75288982
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea?
The IUPAC name of 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea (CID 70825263) is 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea?
The canonical SMILES for 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea is CCCC(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)NC(=O)N(CC)CC.
What is the InChIKey of 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea?
The InChIKey is KYYYZMJWKYURQW-NHXZQCFESA-N. The full InChI is InChI=1S/C27H37FN4O/c1-5-8-23(30-26(33)31(6-2)7-3)15-20-9-10-21-16-25-19(17-27(20,21)4)18-29-32(25)24-13-11-22(28)12-14-24/h11-14,16,18,20,23H,5-10,15,17H2,1-4H3,(H,30,33)/t20-,23?,27-/m1/s1.
What are the key properties of 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea?
3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea has a molecular weight of 452.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea is sourced from PubChem (CID 70825263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).