(7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C43H47Cl2F3N12O3 — CID 157285335

About (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

(7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 157285335) has the molecular formula C43H47Cl2F3N12O3 and a molecular weight of 907.83 g/mol. Its IUPAC name is (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157285335
• Molecular Formula: C43H47Cl2F3N12O3
• Molecular Weight: 907.83 g/mol
• Exact Mass: 906.32
• IUPAC Name: (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@@H]1Cc2ncnc(C3CN(C(=O)OC(C)(C)C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3CNC3)c2CN1c1cc(Cl)nc2[nH]ccc12.O=CC(F)(F)F
• InChI: InChI=1S/C23H27ClN6O2.C18H19ClN6.C2HF3O/c1-13-7-17-16(11-30(13)18-8-19(24)28-21-15(18)5-6-25-21)20(27-12-26-17)14-9-29(10-14)22(31)32-23(2,3)4;1-10-4-14-13(17(23-9-22-14)11-6-20-7-11)8-25(10)15-5-16(19)24-18-12(15)2-3-21-18;3-2(4,5)1-6/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,28);2-3,5,9-11,20H,4,6-8H2,1H3,(H,21,24);1H/t13-;10-;/m11./s1
• InChIKey: BADXEPHRBYMKMP-VFQONQGVSA-N
• XLogP: 7.68
• TPSA: 174.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 157285335) is (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is C[C@@H]1Cc2ncnc(C3CN(C(=O)OC(C)(C)C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3CNC3)c2CN1c1cc(Cl)nc2[nH]ccc12.O=CC(F)(F)F.

What is the InChIKey of (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is BADXEPHRBYMKMP-VFQONQGVSA-N. The full InChI is InChI=1S/C23H27ClN6O2.C18H19ClN6.C2HF3O/c1-13-7-17-16(11-30(13)18-8-19(24)28-21-15(18)5-6-25-21)20(27-12-26-17)14-9-29(10-14)22(31)32-23(2,3)4;1-10-4-14-13(17(23-9-22-14)11-6-20-7-11)8-25(10)15-5-16(19)24-18-12(15)2-3-21-18;3-2(4,5)1-6/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,28);2-3,5,9-11,20H,4,6-8H2,1H3,(H,21,24);1H/t13-;10-;/m11./s1.

What are the key properties of (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

(7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 907.83 g/mol, XLogP of 7.68, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-(azetidin-3-yl)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157285335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).