(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C40H35F2N11O3S2 — CID 158929368

About (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158929368) has the molecular formula C40H35F2N11O3S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158929368
• Molecular Formula: C40H35F2N11O3S2
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.23
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C22H20F2N6OS.C18H15N5O2S/c23-22(24)5-8-29(11-22)21(31)13-1-2-16-17(9-13)32-20-18(16)19(25-12-26-20)28-14-4-7-30-15(10-14)3-6-27-30;24-18(25)10-1-2-13-14(7-10)26-17-15(13)16(19-9-20-17)22-11-4-6-23-12(8-11)3-5-21-23/h3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,25,26,28);3-6,8-10H,1-2,7H2,(H,24,25)(H,19,20,22)/t13-;10-/m00/s1
• InChIKey: JIVSWHPHPUPYIS-RFSNLKLESA-N
• XLogP: 7.33
• TPSA: 167.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158929368) is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CCC(F)(F)C1.

What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is JIVSWHPHPUPYIS-RFSNLKLESA-N. The full InChI is InChI=1S/C22H20F2N6OS.C18H15N5O2S/c23-22(24)5-8-29(11-22)21(31)13-1-2-16-17(9-13)32-20-18(16)19(25-12-26-20)28-14-4-7-30-15(10-14)3-6-27-30;24-18(25)10-1-2-13-14(7-10)26-17-15(13)16(19-9-20-17)22-11-4-6-23-12(8-11)3-5-21-23/h3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,25,26,28);3-6,8-10H,1-2,7H2,(H,24,25)(H,19,20,22)/t13-;10-/m00/s1.

What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 819.92 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158929368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).