(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C44H41F2N9O5S2 — CID 160723251

About (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 160723251) has the molecular formula C44H41F2N9O5S2 and a molecular weight of 878.00 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 160723251
• Molecular Formula: C44H41F2N9O5S2
• Molecular Weight: 878.00 g/mol
• Exact Mass: 877.26
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCC(F)(F)C1)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2
• InChI: InChI=1S/C24H23F2N5O2S.C20H18N4O3S/c1-33-18-7-15-10-27-9-14(15)6-17(18)30-21-20-16-3-2-13(8-19(16)34-22(20)29-12-28-21)23(32)31-5-4-24(25,26)11-31;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h6-7,9,12-13H,2-5,8,10-11H2,1H3,(H,28,29,30);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)/t13-;10-/m00/s1
• InChIKey: RTJJUXUKEPYJEB-RFSNLKLESA-N
• XLogP: 7.91
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.00
LogP ≤ 5	7.91
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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 160723251) is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCC(F)(F)C1)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.

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

The InChIKey is RTJJUXUKEPYJEB-RFSNLKLESA-N. The full InChI is InChI=1S/C24H23F2N5O2S.C20H18N4O3S/c1-33-18-7-15-10-27-9-14(15)6-17(18)30-21-20-16-3-2-13(8-19(16)34-22(20)29-12-28-21)23(32)31-5-4-24(25,26)11-31;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h6-7,9,12-13H,2-5,8,10-11H2,1H3,(H,28,29,30);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)/t13-;10-/m00/s1.

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

(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 878.00 g/mol, XLogP of 7.91, 8 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-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 160723251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).