cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide

C23H22F4N4O4S — CID 134203426

IUPACcis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O4S/c1-35-22-14(13-31(30-22)16-7-10-20(28-12-16)23(25,26)27)11-29-21(32)18-3-2-4-19(18)36(33,34)17-8-5-15(24)6-9-17/h5-10,12-13,18-19H,2-4,11H2,1H3,(H,29,32)/t18-,19+/m1/s1
InChIKeyULYAWZCWOGWOHO-MOPGFXCFSA-N
MW526.51 g/mol
LogP3.69
Rot. Bonds7

About cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide

cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 134203426) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID134203426
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O4S/c1-35-22-14(13-31(30-22)16-7-10-20(28-12-16)23(25,26)27)11-29-21(32)18-3-2-4-19(18)36(33,34)17-8-5-15(24)6-9-17/h5-10,12-13,18-19H,2-4,11H2,1H3,(H,29,32)/t18-,19+/m1/s1
InChIKeyULYAWZCWOGWOHO-MOPGFXCFSA-N
XLogP3.69
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide (CID 134203426) is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is ULYAWZCWOGWOHO-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-35-22-14(13-31(30-22)16-7-10-20(28-12-16)23(25,26)27)11-29-21(32)18-3-2-4-19(18)36(33,34)17-8-5-15(24)6-9-17/h5-10,12-13,18-19H,2-4,11H2,1H3,(H,29,32)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 134203426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).