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

C33H32ClF6N11O2S2 — CID 165006414

About 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

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 165006414) has the molecular formula C33H32ClF6N11O2S2 and a molecular weight of 828.27 g/mol. Its IUPAC name is 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: 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: 165006414
• Molecular Formula: C33H32ClF6N11O2S2
• Molecular Weight: 828.27 g/mol
• Exact Mass: 827.18
• IUPAC Name: 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: 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.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;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);14H,1-5H2,(H,15,17);1-3H,(H,8,9,10)
• InChIKey: JAKCUQFXUAEXPN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 170.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.27
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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 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 165006414) is 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 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 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 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 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 JAKCUQFXUAEXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS.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;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);14H,1-5H2,(H,15,17);1-3H,(H,8,9,10).

What are the key properties of 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?

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 828.27 g/mol, XLogP of 6.97, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 165006414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).