(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)

C19H16ClF6N5O5 — CID 137366544

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)

(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366544) has the molecular formula C19H16ClF6N5O5 and a molecular weight of 543.81 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 137366544
• Molecular Formula: C19H16ClF6N5O5
• Molecular Weight: 543.81 g/mol
• Exact Mass: 543.07
• IUPAC Name: (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@@H]1Cc2nc[nH]c(=O)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H14ClN5O.2C2HF3O2/c1-8-4-11-10(15(22)19-7-18-11)6-21(8)12-5-13(16)20-14-9(12)2-3-17-14;2*3-2(4,5)1(6)7/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,18,19,22);2*(H,6,7)/t8-;;/m1../s1
• InChIKey: JSGUYXFANUXNGP-YCBDHFTFSA-N
• XLogP: 3.52
• TPSA: 152.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.81
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 137366544) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1Cc2nc[nH]c(=O)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JSGUYXFANUXNGP-YCBDHFTFSA-N. The full InChI is InChI=1S/C15H14ClN5O.2C2HF3O2/c1-8-4-11-10(15(22)19-7-18-11)6-21(8)12-5-13(16)20-14-9(12)2-3-17-14;2*3-2(4,5)1(6)7/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,18,19,22);2*(H,6,7)/t8-;;/m1../s1.

What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?

(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.81 g/mol, XLogP of 3.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).