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

C22H21F4N5O4S — CID 144826348

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F4N5O4S/c1-35-21-14(13-30(29-21)16-6-9-19(27-12-16)22(24,25)26)11-28-20(32)18-3-2-10-31(18)36(33,34)17-7-4-15(23)5-8-17/h4-9,12-13,18H,2-3,10-11H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyDJNIOKBKWARRTO-SFHVURJKSA-N
MW527.50 g/mol
LogP2.90
Rot. Bonds7

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

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826348) has the molecular formula C22H21F4N5O4S and a molecular weight of 527.50 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID144826348
Molecular FormulaC22H21F4N5O4S
Molecular Weight527.50 g/mol
Exact Mass527.13
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F4N5O4S/c1-35-21-14(13-30(29-21)16-6-9-19(27-12-16)22(24,25)26)11-28-20(32)18-3-2-10-31(18)36(33,34)17-7-4-15(23)5-8-17/h4-9,12-13,18H,2-3,10-11H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyDJNIOKBKWARRTO-SFHVURJKSA-N
XLogP2.90
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11236046, Example 146
CID 118019530
US11236046, Example 151
CID 118019587
US11236046, Example 110
CID 118019666
US11236046, Example 153
CID 118019709
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019743
US11236046, Example 134
CID 118019748
US11236046, Example 132
CID 118019751
(2R,3S)-3-fluoro-1-(4-fluorophenylsulfonyl)-N-((3-methoxy-1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019758
US11236046, Example 135
CID 118019763
US11236046, Example 125
CID 118019796
US10766878, Example 34
CID 134203422
US10766878, Example 39
CID 134203425

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826348) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DJNIOKBKWARRTO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F4N5O4S/c1-35-21-14(13-30(29-21)16-6-9-19(27-12-16)22(24,25)26)11-28-20(32)18-3-2-10-31(18)36(33,34)17-7-4-15(23)5-8-17/h4-9,12-13,18H,2-3,10-11H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).