ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

C51H43ClF11N9O12S2 — CID 87609391

IUPACethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3F)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3c(F)cccc3F)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H22F4N4O5S.C21H17ClF4N4O5S.C7H4F3NO2/c1-2-36-23(33)15-10-14(11-28)21(29-19(15)20(26)27)31-8-6-13(7-9-31)22(32)30-37(34,35)12-16-17(24)4-3-5-18(16)25;1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-5,10,13,20H,2,6-9,12H2,1H3,(H,30,32);3-6,13H,2,8-10H2,1H3,(H,29,31);1-3H,(H,12,13)
InChIKeyQYHXQGWHBOQSDY-UHFFFAOYSA-N
MW1282.52 g/mol
LogP8.03
Rot. Bonds16

About ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609391) has the molecular formula C51H43ClF11N9O12S2 and a molecular weight of 1282.52 g/mol. Its IUPAC name is ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609391
Molecular FormulaC51H43ClF11N9O12S2
Molecular Weight1282.52 g/mol
Exact Mass1281.20
IUPAC Nameethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3F)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3c(F)cccc3F)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H22F4N4O5S.C21H17ClF4N4O5S.C7H4F3NO2/c1-2-36-23(33)15-10-14(11-28)21(29-19(15)20(26)27)31-8-6-13(7-9-31)22(32)30-37(34,35)12-16-17(24)4-3-5-18(16)25;1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-5,10,13,20H,2,6-9,12H2,1H3,(H,30,32);3-6,13H,2,8-10H2,1H3,(H,29,31);1-3H,(H,12,13)
InChIKeyQYHXQGWHBOQSDY-UHFFFAOYSA-N
XLogP8.03
TPSA309.11 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.52
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609391) is ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3F)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3c(F)cccc3F)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is QYHXQGWHBOQSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5S.C21H17ClF4N4O5S.C7H4F3NO2/c1-2-36-23(33)15-10-14(11-28)21(29-19(15)20(26)27)31-8-6-13(7-9-31)22(32)30-37(34,35)12-16-17(24)4-3-5-18(16)25;1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-5,10,13,20H,2,6-9,12H2,1H3,(H,30,32);3-6,13H,2,8-10H2,1H3,(H,29,31);1-3H,(H,12,13).
What are the key properties of ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1282.52 g/mol, XLogP of 8.03, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).