(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

C22H21F5N6O4S — CID 122489758

IUPAC(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34)/t12-,17+,18-/m0/s1
InChIKeySITNTLWAZJHOEP-RZAIGCCYSA-N
MW560.51 g/mol
LogP2.63
Rot. Bonds7

About (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489758) has the molecular formula C22H21F5N6O4S and a molecular weight of 560.51 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122489758
Molecular FormulaC22H21F5N6O4S
Molecular Weight560.51 g/mol
Exact Mass560.13
IUPAC Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34)/t12-,17+,18-/m0/s1
InChIKeySITNTLWAZJHOEP-RZAIGCCYSA-N
XLogP2.63
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122489758) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is SITNTLWAZJHOEP-RZAIGCCYSA-N. The full InChI is InChI=1S/C22H21F5N6O4S/c1-12-17(24)7-18(33(12)38(35,36)16-5-3-14(23)4-6-16)19(34)28-8-13-11-32(31-20(13)37-2)15-9-29-21(30-10-15)22(25,26)27/h3-6,9-12,17-18H,7-8H2,1-2H3,(H,28,34)/t12-,17+,18-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 560.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).