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

C37H40ClF6N11O2 — CID 164978969

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

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one (PubChem CID 164978969) has the molecular formula C37H40ClF6N11O2 and a molecular weight of 820.24 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 164978969
• Molecular Formula: C37H40ClF6N11O2
• Molecular Weight: 820.24 g/mol
• Exact Mass: 819.30
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one
• SMILES: Clc1ncnc2[nH]ccc12.Cn1cc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.Cn1cc(C(=O)NCCC(F)(F)F)c2c1CCNC2
• InChI: InChI=1S/C19H20F3N5O.C12H16F3N3O.C6H4ClN3/c1-26-9-14(16(28)3-2-6-19(20,21)22)13-10-27(8-5-15(13)26)18-12-4-7-23-17(12)24-11-25-18;1-18-7-9(8-6-16-4-2-10(8)18)11(19)17-5-3-12(13,14)15;7-5-4-1-2-8-6(4)10-3-9-5/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,23,24,25);7,16H,2-6H2,1H3,(H,17,19);1-3H,(H,8,9,10)
• InChIKey: FESACIJJTVCWQT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 154.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.24
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one (CID 164978969) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one.

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

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one is Clc1ncnc2[nH]ccc12.Cn1cc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.Cn1cc(C(=O)NCCC(F)(F)F)c2c1CCNC2.

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

The InChIKey is FESACIJJTVCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O.C12H16F3N3O.C6H4ClN3/c1-26-9-14(16(28)3-2-6-19(20,21)22)13-10-27(8-5-15(13)26)18-12-4-7-23-17(12)24-11-25-18;1-18-7-9(8-6-16-4-2-10(8)18)11(19)17-5-3-12(13,14)15;7-5-4-1-2-8-6(4)10-3-9-5/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,23,24,25);7,16H,2-6H2,1H3,(H,17,19);1-3H,(H,8,9,10).

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

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one has a molecular weight of 820.24 g/mol, XLogP of 6.74, 8 rotatable bonds, 4 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;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 164978969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).