5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine

C73H62Cl4F6N18O8S3 — CID 158607102

IUPAC5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)n1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.[C-]#[N+]c1cccc(N)n1
InChIInChI=1S/C26H23ClF2N6O3S.C22H16ClF2N5O2S.C19H18Cl2F2N4O3S.C6H5N3/c1-30-21-7-5-6-16(31-21)13-17-14-19(33-18-10-9-15(27)12-20(18)39(2,36)37)23-25(32-17)35(26(34-23)24(28)29)22-8-3-4-11-38-22;1-26-20-5-3-4-13(28-20)9-14-10-16(21-17(27-14)11-18(30-21)22(24)25)29-15-7-6-12(23)8-19(15)33(2,31)32;1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15;1-8-6-4-2-3-5(7)9-6/h5-7,9-10,12,14,22,24H,3-4,8,11,13H2,2H3,(H,32,33);3-8,10,22H,9,11H2,2H3,(H,27,29);5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25);2-4H,(H2,7,9)
InChIKeyHWJDQRNDDYIFML-UHFFFAOYSA-N
MW1671.42 g/mol
LogP18.45
Rot. Bonds18

About 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine

5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine (PubChem CID 158607102) has the molecular formula C73H62Cl4F6N18O8S3 and a molecular weight of 1671.42 g/mol. Its IUPAC name is 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine
PubChem CID158607102
Molecular FormulaC73H62Cl4F6N18O8S3
Molecular Weight1671.42 g/mol
Exact Mass1668.28
IUPAC Name5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)n1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.[C-]#[N+]c1cccc(N)n1
InChIInChI=1S/C26H23ClF2N6O3S.C22H16ClF2N5O2S.C19H18Cl2F2N4O3S.C6H5N3/c1-30-21-7-5-6-16(31-21)13-17-14-19(33-18-10-9-15(27)12-20(18)39(2,36)37)23-25(32-17)35(26(34-23)24(28)29)22-8-3-4-11-38-22;1-26-20-5-3-4-13(28-20)9-14-10-16(21-17(27-14)11-18(30-21)22(24)25)29-15-7-6-12(23)8-19(15)33(2,31)32;1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15;1-8-6-4-2-3-5(7)9-6/h5-7,9-10,12,14,22,24H,3-4,8,11,13H2,2H3,(H,32,33);3-8,10,22H,9,11H2,2H3,(H,27,29);5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25);2-4H,(H2,7,9)
InChIKeyHWJDQRNDDYIFML-UHFFFAOYSA-N
XLogP18.45
TPSA321.41 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.42
LogP ≤ 518.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine?
The IUPAC name of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine (CID 158607102) is 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine.
What is the SMILES notation for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine?
The canonical SMILES for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine is CS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)n1.[C-]#[N+]c1cccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.[C-]#[N+]c1cccc(N)n1.
What is the InChIKey of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine?
The InChIKey is HWJDQRNDDYIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O3S.C22H16ClF2N5O2S.C19H18Cl2F2N4O3S.C6H5N3/c1-30-21-7-5-6-16(31-21)13-17-14-19(33-18-10-9-15(27)12-20(18)39(2,36)37)23-25(32-17)35(26(34-23)24(28)29)22-8-3-4-11-38-22;1-26-20-5-3-4-13(28-20)9-14-10-16(21-17(27-14)11-18(30-21)22(24)25)29-15-7-6-12(23)8-19(15)33(2,31)32;1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15;1-8-6-4-2-3-5(7)9-6/h5-7,9-10,12,14,22,24H,3-4,8,11,13H2,2H3,(H,32,33);3-8,10,22H,9,11H2,2H3,(H,27,29);5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25);2-4H,(H2,7,9).
What are the key properties of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine?
5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine has a molecular weight of 1671.42 g/mol, XLogP of 18.45, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;6-isocyanopyridin-2-amine is sourced from PubChem (CID 158607102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).