4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

C33H34ClF6N13O2 — CID 164996840

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (PubChem CID 164996840) has the molecular formula C33H34ClF6N13O2 and a molecular weight of 794.16 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 164996840
• Molecular Formula: C33H34ClF6N13O2
• Molecular Weight: 794.16 g/mol
• Exact Mass: 793.26
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• SMILES: Clc1ncnc2[nH]ccc12.O=C(CCCC(F)(F)F)c1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C17H17F3N6O.C10H13F3N4O.C6H4ClN3/c18-17(19,20)5-1-2-13(27)14-11-8-26(7-4-12(11)24-25-14)16-10-3-6-21-15(10)22-9-23-16;11-10(12,13)2-4-15-9(18)8-6-5-14-3-1-7(6)16-17-8;7-5-4-1-2-8-6(4)10-3-9-5/h3,6,9H,1-2,4-5,7-8H2,(H,24,25)(H,21,22,23);14H,1-5H2,(H,15,18)(H,16,17);1-3H,(H,8,9,10)
• InChIKey: HRCXORUGJWVYAY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 201.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.16
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (CID 164996840) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is Clc1ncnc2[nH]ccc12.O=C(CCCC(F)(F)F)c1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1n[nH]c2c1CNCC2.

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

The InChIKey is HRCXORUGJWVYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O.C10H13F3N4O.C6H4ClN3/c18-17(19,20)5-1-2-13(27)14-11-8-26(7-4-12(11)24-25-14)16-10-3-6-21-15(10)22-9-23-16;11-10(12,13)2-4-15-9(18)8-6-5-14-3-1-7(6)16-17-8;7-5-4-1-2-8-6(4)10-3-9-5/h3,6,9H,1-2,4-5,7-8H2,(H,24,25)(H,21,22,23);14H,1-5H2,(H,15,18)(H,16,17);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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one has a molecular weight of 794.16 g/mol, XLogP of 5.51, 8 rotatable bonds, 6 hydrogen bond donors, and 10 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-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 164996840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).