[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C26H26F4N8O2S — CID 166769252

IUPAC[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc(SN(O)N2CCCc3cnn(-c4ccc(F)cc4)c3CC(C(=O)c3cc(C(F)(F)F)ccn3)CC2)n1
InChIInChI=1S/C26H26F4N8O2S/c1-35-32-16-24(34-35)41-38(40)36-11-2-3-18-15-33-37(21-6-4-20(27)5-7-21)23(18)13-17(9-12-36)25(39)22-14-19(8-10-31-22)26(28,29)30/h4-8,10,14-17,40H,2-3,9,11-13H2,1H3
InChIKeyBFKYXSJOBJZVRP-UHFFFAOYSA-N
MW590.61 g/mol
LogP4.55
Rot. Bonds6

About [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 166769252) has the molecular formula C26H26F4N8O2S and a molecular weight of 590.61 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID166769252
Molecular FormulaC26H26F4N8O2S
Molecular Weight590.61 g/mol
Exact Mass590.18
IUPAC Name[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc(SN(O)N2CCCc3cnn(-c4ccc(F)cc4)c3CC(C(=O)c3cc(C(F)(F)F)ccn3)CC2)n1
InChIInChI=1S/C26H26F4N8O2S/c1-35-32-16-24(34-35)41-38(40)36-11-2-3-18-15-33-37(21-6-4-20(27)5-7-21)23(18)13-17(9-12-36)25(39)22-14-19(8-10-31-22)26(28,29)30/h4-8,10,14-17,40H,2-3,9,11-13H2,1H3
InChIKeyBFKYXSJOBJZVRP-UHFFFAOYSA-N
XLogP4.55
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

[1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 167137310
[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 142455566
[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 118092354
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide
CID 142455982
(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide
CID 135358955
(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 146227398
1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 158250793
[(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 167224458
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide
CID 142456097
[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 135358266
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-ethyl-N-methylpyrazole-4-sulfonamide
CID 142456183
N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 163515572

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 166769252) is [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cn1ncc(SN(O)N2CCCc3cnn(-c4ccc(F)cc4)c3CC(C(=O)c3cc(C(F)(F)F)ccn3)CC2)n1.
What is the InChIKey of [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is BFKYXSJOBJZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N8O2S/c1-35-32-16-24(34-35)41-38(40)36-11-2-3-18-15-33-37(21-6-4-20(27)5-7-21)23(18)13-17(9-12-36)25(39)22-14-19(8-10-31-22)26(28,29)30/h4-8,10,14-17,40H,2-3,9,11-13H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 590.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-7-[hydroxy-(2-methyltriazol-4-yl)sulfanylamino]-5,6,8,9,10,11-hexahydro-4H-pyrazolo[4,5-e]azecin-10-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 166769252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).