1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H23F6N5O3S — CID 123808179

IUPAC1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C(CCF)CCN1S(=O)(=O)C1=CC=C(F)CC1
InChIInChI=1S/C24H23F6N5O3S/c25-7-5-14-6-8-35(39(37,38)18-3-1-17(26)2-4-18)21(14)22(36)32-10-15-9-20(31-13-19(15)27)16-11-33-23(34-12-16)24(28,29)30/h1,3,9,11-14,21H,2,4-8,10H2,(H,32,36)
InChIKeyLYHODUARSHBZOD-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.22
Rot. Bonds8

About 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123808179) has the molecular formula C24H23F6N5O3S and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123808179
Molecular FormulaC24H23F6N5O3S
Molecular Weight575.54 g/mol
Exact Mass575.14
IUPAC Name1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C(CCF)CCN1S(=O)(=O)C1=CC=C(F)CC1
InChIInChI=1S/C24H23F6N5O3S/c25-7-5-14-6-8-35(39(37,38)18-3-1-17(26)2-4-18)21(14)22(36)32-10-15-9-20(31-13-19(15)27)16-11-33-23(34-12-16)24(28,29)30/h1,3,9,11-14,21H,2,4-8,10H2,(H,32,36)
InChIKeyLYHODUARSHBZOD-UHFFFAOYSA-N
XLogP4.22
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123808179) is 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C(CCF)CCN1S(=O)(=O)C1=CC=C(F)CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LYHODUARSHBZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O3S/c25-7-5-14-6-8-35(39(37,38)18-3-1-17(26)2-4-18)21(14)22(36)32-10-15-9-20(31-13-19(15)27)16-11-33-23(34-12-16)24(28,29)30/h1,3,9,11-14,21H,2,4-8,10H2,(H,32,36).
What are the key properties of 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 575.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123808179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).