tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one

C48H52ClF9N14O5S3 — CID 164987232

About tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one

tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one (PubChem CID 164987232) has the molecular formula C48H52ClF9N14O5S3 and a molecular weight of 1207.67 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 164987232
• Molecular Formula: C48H52ClF9N14O5S3
• Molecular Weight: 1207.67 g/mol
• Exact Mass: 1206.30
• IUPAC Name: tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one
• SMILES: CC(C)(C)OC(=O)N1CCc2snc(C(=O)NCCC(F)(F)F)c2C1.Clc1ncnc2[nH]ccc12.O=C(CCCC(F)(F)F)c1nsc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1nsc2c1CNCC2
• InChI: InChI=1S/C17H16F3N5OS.C15H20F3N3O3S.C10H12F3N3OS.C6H4ClN3/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8;7-5-4-1-2-8-6(4)10-3-9-5/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-8H2,1-3H3,(H,19,22);14H,1-5H2,(H,15,17);1-3H,(H,8,9,10)
• InChIKey: GIJXYCIUMKUDDY-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 241.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.67
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one (CID 164987232) is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one is CC(C)(C)OC(=O)N1CCc2snc(C(=O)NCCC(F)(F)F)c2C1.Clc1ncnc2[nH]ccc12.O=C(CCCC(F)(F)F)c1nsc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1nsc2c1CNCC2.

What is the InChIKey of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The InChIKey is GIJXYCIUMKUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS.C15H20F3N3O3S.C10H12F3N3OS.C6H4ClN3/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8;7-5-4-1-2-8-6(4)10-3-9-5/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-8H2,1-3H3,(H,19,22);14H,1-5H2,(H,15,17);1-3H,(H,8,9,10).

What are the key properties of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one?

tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one has a molecular weight of 1207.67 g/mol, XLogP of 10.09, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 164987232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).