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

C51H52F8N8O8S2 — CID 162164338

IUPACtert-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
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N4O5S.C23H22F4N4O3S/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;1-14-15(13-31(30-14)17-7-10-21(28-12-17)23(25,26)27)11-29-22(32)19-3-2-4-20(19)35(33,34)18-8-5-16(24)6-9-18/h8-14,16,22-23H,5-7,15H2,1-4H3;5-10,12-13,19-20H,2-4,11H2,1H3,(H,29,32)/t;19-,20+/m.1/s1
InChIKeyZMXQJPLCJPKCSJ-PLFVADKSSA-N
MW1121.14 g/mol
LogP9.63
Rot. Bonds12

About 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

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 (PubChem CID 162164338) has the molecular formula C51H52F8N8O8S2 and a molecular weight of 1121.14 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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametert-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
PubChem CID162164338
Molecular FormulaC51H52F8N8O8S2
Molecular Weight1121.14 g/mol
Exact Mass1120.32
IUPAC Nametert-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
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N4O5S.C23H22F4N4O3S/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;1-14-15(13-31(30-14)17-7-10-21(28-12-17)23(25,26)27)11-29-22(32)19-3-2-4-20(19)35(33,34)18-8-5-16(24)6-9-18/h8-14,16,22-23H,5-7,15H2,1-4H3;5-10,12-13,19-20H,2-4,11H2,1H3,(H,29,32)/t;19-,20+/m.1/s1
InChIKeyZMXQJPLCJPKCSJ-PLFVADKSSA-N
XLogP9.63
TPSA205.41 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.14
LogP ≤ 59.63
H-Bond Donors ≤ 51
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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

US10766878, Example 4
CID 134203530
US10766878, Example 41
CID 155903588
(1S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
CID 122462593
tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]carbamate
CID 134203413
(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 134203430
2-(4-fluorophenyl)sulfonyl-1-methyl-N-[[3-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 134203432
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
cis-(1R,2R)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 138609532
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 138630781

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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 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) is 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.
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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 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 is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1S(=O)(=O)c1ccc(F)cc1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is ZMXQJPLCJPKCSJ-PLFVADKSSA-N. The full InChI is InChI=1S/C28H30F4N4O5S.C23H22F4N4O3S/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;1-14-15(13-31(30-14)17-7-10-21(28-12-17)23(25,26)27)11-29-22(32)19-3-2-4-20(19)35(33,34)18-8-5-16(24)6-9-18/h8-14,16,22-23H,5-7,15H2,1-4H3;5-10,12-13,19-20H,2-4,11H2,1H3,(H,29,32)/t;19-,20+/m.1/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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
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 has a molecular weight of 1121.14 g/mol, XLogP of 9.63, 12 rotatable bonds, 1 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;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162164338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).