(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C39H32Cl2F3N11O3S2 — CID 159804728

About (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159804728) has the molecular formula C39H32Cl2F3N11O3S2 and a molecular weight of 894.79 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159804728
• Molecular Formula: C39H32Cl2F3N11O3S2
• Molecular Weight: 894.79 g/mol
• Exact Mass: 893.15
• IUPAC Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: O=C(NCCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
• InChI: InChI=1S/C21H18ClF3N6OS.C18H14ClN5O2S/c22-14-9-31-12(3-5-29-31)8-15(14)30-18-17-13-2-1-11(19(32)26-6-4-21(23,24)25)7-16(13)33-20(17)28-10-27-18;19-12-7-24-10(3-4-22-24)6-13(12)23-16-15-11-2-1-9(18(25)26)5-14(11)27-17(15)21-8-20-16/h3,5,8-11H,1-2,4,6-7H2,(H,26,32)(H,27,28,30);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t11-;9-/m00/s1
• InChIKey: NKFZDYXHOGMXFB-UIAFZIJMSA-N
• XLogP: 8.84
• TPSA: 176.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.79
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159804728) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.

What is the InChIKey of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is NKFZDYXHOGMXFB-UIAFZIJMSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS.C18H14ClN5O2S/c22-14-9-31-12(3-5-29-31)8-15(14)30-18-17-13-2-1-11(19(32)26-6-4-21(23,24)25)7-16(13)33-20(17)28-10-27-18;19-12-7-24-10(3-4-22-24)6-13(12)23-16-15-11-2-1-9(18(25)26)5-14(11)27-17(15)21-8-20-16/h3,5,8-11H,1-2,4,6-7H2,(H,26,32)(H,27,28,30);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t11-;9-/m00/s1.

What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 894.79 g/mol, XLogP of 8.84, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159804728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).