3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate

C83H89Cl2F3N18O14 — CID 173118979

IUPAC3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)Nc3ccccc3)C2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)C(CCC(=O)O)C2)nc1C(F)(F)F.CCOC(=O)c1cnc(N2CC(NC(=O)Nc3ccccc3)C2)c(Cl)c1.CCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C24H24F3N5O5.C21H23N5O3.C20H23ClN4O3.C18H19ClN4O3/c1-2-37-22(35)18-12-15(13-28)21(30-20(18)24(25,26)27)31-10-11-32(17(14-31)8-9-19(33)34)23(36)29-16-6-4-3-5-7-16;1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-15(13-26)11-23-21(28)25-17-7-5-4-6-8-17;1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15;1-2-26-17(24)12-8-15(19)16(20-9-12)23-10-14(11-23)22-18(25)21-13-6-4-3-5-7-13/h3-7,12,17H,2,8-11,14H2,1H3,(H,29,36)(H,33,34);4-9,15H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27);3-9,14H,2,10-11H2,1H3,(H2,21,22,25)
InChIKeyCQTPQZVBGSMNOO-UHFFFAOYSA-N
MW1690.64 g/mol
LogP13.06
Rot. Bonds23

About 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate

3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 173118979) has the molecular formula C83H89Cl2F3N18O14 and a molecular weight of 1690.64 g/mol. Its IUPAC name is 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate
PubChem CID173118979
Molecular FormulaC83H89Cl2F3N18O14
Molecular Weight1690.64 g/mol
Exact Mass1688.61
IUPAC Name3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)Nc3ccccc3)C2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)C(CCC(=O)O)C2)nc1C(F)(F)F.CCOC(=O)c1cnc(N2CC(NC(=O)Nc3ccccc3)C2)c(Cl)c1.CCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C24H24F3N5O5.C21H23N5O3.C20H23ClN4O3.C18H19ClN4O3/c1-2-37-22(35)18-12-15(13-28)21(30-20(18)24(25,26)27)31-10-11-32(17(14-31)8-9-19(33)34)23(36)29-16-6-4-3-5-7-16;1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-15(13-26)11-23-21(28)25-17-7-5-4-6-8-17;1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15;1-2-26-17(24)12-8-15(19)16(20-9-12)23-10-14(11-23)22-18(25)21-13-6-4-3-5-7-13/h3-7,12,17H,2,8-11,14H2,1H3,(H,29,36)(H,33,34);4-9,15H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27);3-9,14H,2,10-11H2,1H3,(H2,21,22,25)
InChIKeyCQTPQZVBGSMNOO-UHFFFAOYSA-N
XLogP13.06
TPSA410.33 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.64
LogP ≤ 513.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate (CID 173118979) is 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)Nc3ccccc3)C2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)C(CCC(=O)O)C2)nc1C(F)(F)F.CCOC(=O)c1cnc(N2CC(NC(=O)Nc3ccccc3)C2)c(Cl)c1.CCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is CQTPQZVBGSMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5.C21H23N5O3.C20H23ClN4O3.C18H19ClN4O3/c1-2-37-22(35)18-12-15(13-28)21(30-20(18)24(25,26)27)31-10-11-32(17(14-31)8-9-19(33)34)23(36)29-16-6-4-3-5-7-16;1-3-29-20(27)18-9-16(10-22)19(24-14(18)2)26-12-15(13-26)11-23-21(28)25-17-7-5-4-6-8-17;1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15;1-2-26-17(24)12-8-15(19)16(20-9-12)23-10-14(11-23)22-18(25)21-13-6-4-3-5-7-13/h3-7,12,17H,2,8-11,14H2,1H3,(H,29,36)(H,33,34);4-9,15H,3,11-13H2,1-2H3,(H2,23,25,28);3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27);3-9,14H,2,10-11H2,1H3,(H2,21,22,25).
What are the key properties of 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate?
3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 1690.64 g/mol, XLogP of 13.06, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 173118979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).