azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one

C95H94Cl3F3N23O14S4+ — CID 162142117

About azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one

azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one (PubChem CID 162142117) has the molecular formula C95H94Cl3F3N23O14S4+ and a molecular weight of 2073.56 g/mol. Its IUPAC name is azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one
• PubChem CID: 162142117
• Molecular Formula: C95H94Cl3F3N23O14S4+
• Molecular Weight: 2073.56 g/mol
• Exact Mass: 2070.52
• IUPAC Name: azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Nc1cc(-c2cncc(N3CCCN(C)S3(=O)=O)c2)ccn1.CCOC(=O)Nc1cc(-c2cnc(C)c(CS(=O)(=O)c3ccc(Cl)cc3F)c2)ccn1.CNS(=O)(=O)Nc1cc(-c2ccnc(CC(C)=O)c2)cnc1C.Cc1nccc(Nc2cc(-c3c[n+](O)c(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.Cc1nccc(Nc2cc(-c3cnc(Cl)c(C(=O)N4CCC4)c3C)ccn2)n1
• InChI: InChI=1S/C23H19ClF2N5O3S.C21H19ClFN3O4S.C20H19ClN6O.C16H19N5O3S.C15H18N4O3S/c1-13-17(15-5-7-28-22(9-15)30-21-6-8-27-14(2)29-21)11-31(32)23(24)18(13)12-35(33,34)20-4-3-16(25)10-19(20)26;1-3-30-21(27)26-20-9-14(6-7-24-20)15-8-16(13(2)25-11-15)12-31(28,29)19-5-4-17(22)10-18(19)23;1-12-15(11-24-19(21)18(12)20(28)27-8-3-9-27)14-4-6-23-17(10-14)26-16-5-7-22-13(2)25-16;1-12(22)19-16-9-13(4-5-18-16)14-8-15(11-17-10-14)21-7-3-6-20(2)25(21,23)24;1-10(20)6-14-7-12(4-5-17-14)13-8-15(11(2)18-9-13)19-23(21,22)16-3/h3-11,32H,12H2,1-2H3,(H,27,28,29,30);4-11H,3,12H2,1-2H3,(H,24,26,27);4-7,10-11H,3,8-9H2,1-2H3,(H,22,23,25,26);4-5,8-11H,3,6-7H2,1-2H3,(H,18,19,22);4-5,7-9,16,19H,6H2,1-3H3/q+1
• InChIKey: ZKBGPOKAYGBBBR-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 487.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.56
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one?

The IUPAC name of azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one (CID 162142117) is azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one.

What is the SMILES notation for azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one?

The canonical SMILES for azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one is CC(=O)Nc1cc(-c2cncc(N3CCCN(C)S3(=O)=O)c2)ccn1.CCOC(=O)Nc1cc(-c2cnc(C)c(CS(=O)(=O)c3ccc(Cl)cc3F)c2)ccn1.CNS(=O)(=O)Nc1cc(-c2ccnc(CC(C)=O)c2)cnc1C.Cc1nccc(Nc2cc(-c3c[n+](O)c(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.Cc1nccc(Nc2cc(-c3cnc(Cl)c(C(=O)N4CCC4)c3C)ccn2)n1.

What is the InChIKey of azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one?

The InChIKey is ZKBGPOKAYGBBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N5O3S.C21H19ClFN3O4S.C20H19ClN6O.C16H19N5O3S.C15H18N4O3S/c1-13-17(15-5-7-28-22(9-15)30-21-6-8-27-14(2)29-21)11-31(32)23(24)18(13)12-35(33,34)20-4-3-16(25)10-19(20)26;1-3-30-21(27)26-20-9-14(6-7-24-20)15-8-16(13(2)25-11-15)12-31(28,29)19-5-4-17(22)10-18(19)23;1-12-15(11-24-19(21)18(12)20(28)27-8-3-9-27)14-4-6-23-17(10-14)26-16-5-7-22-13(2)25-16;1-12(22)19-16-9-13(4-5-18-16)14-8-15(11-17-10-14)21-7-3-6-20(2)25(21,23)24;1-10(20)6-14-7-12(4-5-17-14)13-8-15(11(2)18-9-13)19-23(21,22)16-3/h3-11,32H,12H2,1-2H3,(H,27,28,29,30);4-11H,3,12H2,1-2H3,(H,24,26,27);4-7,10-11H,3,8-9H2,1-2H3,(H,22,23,25,26);4-5,8-11H,3,6-7H2,1-2H3,(H,18,19,22);4-5,7-9,16,19H,6H2,1-3H3/q+1;;;;.

What are the key properties of azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one?

azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one has a molecular weight of 2073.56 g/mol, XLogP of 15.86, 25 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-1-hydroxy-4-methylpyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine;ethyl N-[4-[5-[(4-chloro-2-fluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;1-[4-[6-methyl-5-(methylsulfamoylamino)-3-pyridinyl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 162142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).