(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid

C100H120N20O4S3 — CID 158836589

About (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid

(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid (PubChem CID 158836589) has the molecular formula C100H120N20O4S3 and a molecular weight of 1762.40 g/mol. Its IUPAC name is (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
• PubChem CID: 158836589
• Molecular Formula: C100H120N20O4S3
• Molecular Weight: 1762.40 g/mol
• Exact Mass: 1760.90
• IUPAC Name: (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
• SMILES: C.C1CC[C@@H]2NCCC[C@@H]2C1.CCN(C(C)C)C(C)C.O=C(O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.O=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CCC[C@@H]2CCCC[C@@H]21.O=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CCC[C@@H]2CCNC[C@@H]21.c1cnc2c(c1)CCCC2.c1cnc2c(c1)CCNC2
• InChI: InChI=1S/C25H25N5OS.C24H24N6OS.C16H10N4O2S.C9H17N.C9H11N.C8H10N2.C8H19N.CH4/c31-25(29-12-3-6-17-5-1-2-7-22(17)29)18-9-11-26-21(15-18)19-16-27-30-13-10-20(28-24(19)30)23-8-4-14-32-23;31-24(29-10-1-3-16-5-8-25-15-21(16)29)17-6-9-26-20(13-17)18-14-27-30-11-7-19(28-23(18)30)22-4-2-12-32-22;21-16(22)10-3-5-17-13(8-10)11-9-18-20-6-4-12(19-15(11)20)14-2-1-7-23-14;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-7-3-5-9-6-8(7)10-4-1;1-6-9(7(2)3)8(4)5;/h4,8-11,13-17,22H,1-3,5-7,12H2;2,4,6-7,9,11-14,16,21,25H,1,3,5,8,10,15H2;1-9H,(H,21,22);8-10H,1-7H2;3,5,7H,1-2,4,6H2;1-2,4,9H,3,5-6H2;7-8H,6H2,1-5H3;1H4/t17-,22-;16-,21+;;8-,9-;;;;/m01.0..../s1
• InChIKey: IXSGTFDKKVSXRY-DALYCIMUSA-N
• XLogP: 19.64
• TPSA: 272.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.40
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?

The IUPAC name of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid (CID 158836589) is (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid.

What is the SMILES notation for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?

The canonical SMILES for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid is C.C1CC[C@@H]2NCCC[C@@H]2C1.CCN(C(C)C)C(C)C.O=C(O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.O=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CCC[C@@H]2CCCC[C@@H]21.O=C(c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)N1CCC[C@@H]2CCNC[C@@H]21.c1cnc2c(c1)CCCC2.c1cnc2c(c1)CCNC2.

What is the InChIKey of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?

The InChIKey is IXSGTFDKKVSXRY-DALYCIMUSA-N. The full InChI is InChI=1S/C25H25N5OS.C24H24N6OS.C16H10N4O2S.C9H17N.C9H11N.C8H10N2.C8H19N.CH4/c31-25(29-12-3-6-17-5-1-2-7-22(17)29)18-9-11-26-21(15-18)19-16-27-30-13-10-20(28-24(19)30)23-8-4-14-32-23;31-24(29-10-1-3-16-5-8-25-15-21(16)29)17-6-9-26-20(13-17)18-14-27-30-11-7-19(28-23(18)30)22-4-2-12-32-22;21-16(22)10-3-5-17-13(8-10)11-9-18-20-6-4-12(19-15(11)20)14-2-1-7-23-14;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-7-3-5-9-6-8(7)10-4-1;1-6-9(7(2)3)8(4)5;/h4,8-11,13-17,22H,1-3,5-7,12H2;2,4,6-7,9,11-14,16,21,25H,1,3,5,8,10,15H2;1-9H,(H,21,22);8-10H,1-7H2;3,5,7H,1-2,4,6H2;1-2,4,9H,3,5-6H2;7-8H,6H2,1-5H3;1H4/t17-,22-;16-,21+;;8-,9-;;;;/m01.0..../s1.

What are the key properties of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?

(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid has a molecular weight of 1762.40 g/mol, XLogP of 19.64, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 158836589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).