tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride

C52H54ClF8N7O8S2 — CID 160519008

IUPACtert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C28H30F4N4O5S.C24H23F4N3O3S.ClH/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)41-27(2,3)4)25(37)22-6-5-7-23(22)42(39,40)21-11-8-19(29)9-12-21;1-15-16(14-31(30-15)18-8-12-23(29-13-18)24(26,27)28)5-11-21(32)20-3-2-4-22(20)35(33,34)19-9-6-17(25)7-10-19;/h8-14,16,22-23H,5-7,15H2,1-4H3;6-10,12-14,20,22H,2-5,11H2,1H3;1H/t;20-,22-;/m.0./s1
InChIKeyJZUUQEJDMVUTPO-OZFHGIRYSA-N
MW1156.62 g/mol
LogP10.94
Rot. Bonds13

About tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride

tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 160519008) has the molecular formula C52H54ClF8N7O8S2 and a molecular weight of 1156.62 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
PubChem CID160519008
Molecular FormulaC52H54ClF8N7O8S2
Molecular Weight1156.62 g/mol
Exact Mass1155.30
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C28H30F4N4O5S.C24H23F4N3O3S.ClH/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)41-27(2,3)4)25(37)22-6-5-7-23(22)42(39,40)21-11-8-19(29)9-12-21;1-15-16(14-31(30-15)18-8-12-23(29-13-18)24(26,27)28)5-11-21(32)20-3-2-4-22(20)35(33,34)19-9-6-17(25)7-10-19;/h8-14,16,22-23H,5-7,15H2,1-4H3;6-10,12-14,20,22H,2-5,11H2,1H3;1H/t;20-,22-;/m.0./s1
InChIKeyJZUUQEJDMVUTPO-OZFHGIRYSA-N
XLogP10.94
TPSA193.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.62
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 134203413
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 134203753
tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 134203754
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 134203757
tert-butyl N-[2-(benzenesulfonyl)cyclopentanecarbonyl]-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 138609526
tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol
CID 157296249
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
CID 159371985
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 160685245
tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate
CID 161652615
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 162164338
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
CID 158114158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride (CID 160519008) is tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is JZUUQEJDMVUTPO-OZFHGIRYSA-N. The full InChI is InChI=1S/C28H30F4N4O5S.C24H23F4N3O3S.ClH/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)41-27(2,3)4)25(37)22-6-5-7-23(22)42(39,40)21-11-8-19(29)9-12-21;1-15-16(14-31(30-15)18-8-12-23(29-13-18)24(26,27)28)5-11-21(32)20-3-2-4-22(20)35(33,34)19-9-6-17(25)7-10-19;/h8-14,16,22-23H,5-7,15H2,1-4H3;6-10,12-14,20,22H,2-5,11H2,1H3;1H/t;20-,22-;/m.0./s1.
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 1156.62 g/mol, XLogP of 10.94, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 160519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).