(3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C86H102Cl6F4N28O4S2 — CID 165014073

About (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 165014073) has the molecular formula C86H102Cl6F4N28O4S2 and a molecular weight of 1944.80 g/mol. Its IUPAC name is (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 165014073
• Molecular Formula: C86H102Cl6F4N28O4S2
• Molecular Weight: 1944.80 g/mol
• Exact Mass: 1940.61
• IUPAC Name: (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3cc(N)c(-c4cccc(Cl)c4Cl)c4nc(CF)nn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(-c4ccnc(N)c4Cl)c4nnc(CF)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccc(Cl)c4Cl)c4nc(CF)nn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4ccnc(N)c4Cl)c4nnc(CF)n34)CC2)[C@@H]1N
• InChI: InChI=1S/C22H25Cl2FN6OS.C22H25Cl2FN6O.C21H26ClFN8OS.C21H26ClFN8O/c1-12-20(27)22(11-32-12)5-7-30(8-6-22)17-9-14(26)19(21-28-16(10-25)29-31(17)21)33-15-4-2-3-13(23)18(15)24;1-12-20(27)22(11-32-12)5-7-30(8-6-22)17-9-15(26)18(13-3-2-4-14(23)19(13)24)21-28-16(10-25)29-31(17)21;1-11-18(25)21(10-32-11)3-6-30(7-4-21)15-8-12(24)17(20-29-28-14(9-23)31(15)20)33-13-2-5-27-19(26)16(13)22;1-11-18(25)21(10-32-11)3-6-30(7-4-21)15-8-13(24)16(12-2-5-27-19(26)17(12)22)20-29-28-14(9-23)31(15)20/h2-4,9,12,20H,5-8,10-11,26-27H2,1H3;2-4,9,12,20H,5-8,10-11,26-27H2,1H3;2,5,8,11,18H,3-4,6-7,9-10,24-25H2,1H3,(H2,26,27);2,5,8,11,18H,3-4,6-7,9-10,24-25H2,1H3,(H2,26,27)/t2*12-,20+;2*11-,18+/m0000/s1
• InChIKey: KDKHGTXJINCSHT-CERBXKGPSA-N
• XLogP: 13.97
• TPSA: 456.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.80
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 165014073) is (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cc(N)c(-c4cccc(Cl)c4Cl)c4nc(CF)nn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(-c4ccnc(N)c4Cl)c4nnc(CF)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccc(Cl)c4Cl)c4nc(CF)nn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4ccnc(N)c4Cl)c4nnc(CF)n34)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is KDKHGTXJINCSHT-CERBXKGPSA-N. The full InChI is InChI=1S/C22H25Cl2FN6OS.C22H25Cl2FN6O.C21H26ClFN8OS.C21H26ClFN8O/c1-12-20(27)22(11-32-12)5-7-30(8-6-22)17-9-14(26)19(21-28-16(10-25)29-31(17)21)33-15-4-2-3-13(23)18(15)24;1-12-20(27)22(11-32-12)5-7-30(8-6-22)17-9-15(26)18(13-3-2-4-14(23)19(13)24)21-28-16(10-25)29-31(17)21;1-11-18(25)21(10-32-11)3-6-30(7-4-21)15-8-12(24)17(20-29-28-14(9-23)31(15)20)33-13-2-5-27-19(26)16(13)22;1-11-18(25)21(10-32-11)3-6-30(7-4-21)15-8-13(24)16(12-2-5-27-19(26)17(12)22)20-29-28-14(9-23)31(15)20/h2-4,9,12,20H,5-8,10-11,26-27H2,1H3;2-4,9,12,20H,5-8,10-11,26-27H2,1H3;2,5,8,11,18H,3-4,6-7,9-10,24-25H2,1H3,(H2,26,27);2,5,8,11,18H,3-4,6-7,9-10,24-25H2,1H3,(H2,26,27)/t2*12-,20+;2*11-,18+/m0000/s1.

What are the key properties of (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 1944.80 g/mol, XLogP of 13.97, 14 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[7-amino-8-(2-amino-3-chloro-4-pyridinyl)-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(fluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 165014073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).