[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone

C29H30FN3O3S — CID 70973291

IUPAC[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H30FN3O3S/c1-29-18-20-19-31-33(23-10-8-22(30)9-11-23)27(20)17-21(29)7-12-26(29)28(34)32-15-13-25(14-16-32)37(35,36)24-5-3-2-4-6-24/h2-6,8-11,17,19,25-26H,7,12-16,18H2,1H3/t26?,29-/m0/s1
InChIKeyAXIAYKFHOTVSKX-BTMGADRYSA-N
MW519.64 g/mol
LogP4.83
Rot. Bonds4

About [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone

[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone (PubChem CID 70973291) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone
PubChem CID70973291
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H30FN3O3S/c1-29-18-20-19-31-33(23-10-8-22(30)9-11-23)27(20)17-21(29)7-12-26(29)28(34)32-15-13-25(14-16-32)37(35,36)24-5-3-2-4-6-24/h2-6,8-11,17,19,25-26H,7,12-16,18H2,1H3/t26?,29-/m0/s1
InChIKeyAXIAYKFHOTVSKX-BTMGADRYSA-N
XLogP4.83
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Benzenesulfonyl)-1-methyl-7-phenyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190667
[1-(4-Fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 171357952
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol
CID 10480307
[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone
CID 11497786
[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone
CID 11657105
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N,N-bis(3-methylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 44205283
(4aR,5S)-N,N-dibutyl-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 44205284
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N,N-bis(2-methylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 44205286
(4aR,5S)-N-butyl-N-ethyl-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 44205498
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[2-(2-phenylethyl)piperidin-1-yl]methanone
CID 44205710
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 44205711
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[3-(2-phenylethyl)piperidin-1-yl]methanone
CID 44205712

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone (CID 70973291) is [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone?
The InChIKey is AXIAYKFHOTVSKX-BTMGADRYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-29-18-20-19-31-33(23-10-8-22(30)9-11-23)27(20)17-21(29)7-12-26(29)28(34)32-15-13-25(14-16-32)37(35,36)24-5-3-2-4-6-24/h2-6,8-11,17,19,25-26H,7,12-16,18H2,1H3/t26?,29-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone?
[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone has a molecular weight of 519.64 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-[4-(benzenesulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70973291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).