6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H22ClFN6O3 — CID 170174061

IUPAC6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4cc(F)cnc4[C@H]3C)cc(=O)n2c1
InChIInChI=1S/C25H22ClFN6O3/c1-12-6-17(13(2)29-18-4-5-19(26)30-23(18)25(35)36)24-31-20(8-21(34)33(24)10-12)32-11-15-7-16(27)9-28-22(15)14(32)3/h4-10,13-14,29H,11H2,1-3H3,(H,35,36)/t13-,14-/m1/s1
InChIKeyJZXKJTJBRAIIKS-ZIAGYGMSSA-N
MW508.94 g/mol
LogP4.54
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170174061) has the molecular formula C25H22ClFN6O3 and a molecular weight of 508.94 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID170174061
Molecular FormulaC25H22ClFN6O3
Molecular Weight508.94 g/mol
Exact Mass508.14
IUPAC Name6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4cc(F)cnc4[C@H]3C)cc(=O)n2c1
InChIInChI=1S/C25H22ClFN6O3/c1-12-6-17(13(2)29-18-4-5-19(26)30-23(18)25(35)36)24-31-20(8-21(34)33(24)10-12)32-11-15-7-16(27)9-28-22(15)14(32)3/h4-10,13-14,29H,11H2,1-3H3,(H,35,36)/t13-,14-/m1/s1
InChIKeyJZXKJTJBRAIIKS-ZIAGYGMSSA-N
XLogP4.54
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170174061) is 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4cc(F)cnc4[C@H]3C)cc(=O)n2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is JZXKJTJBRAIIKS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C25H22ClFN6O3/c1-12-6-17(13(2)29-18-4-5-19(26)30-23(18)25(35)36)24-31-20(8-21(34)33(24)10-12)32-11-15-7-16(27)9-28-22(15)14(32)3/h4-10,13-14,29H,11H2,1-3H3,(H,35,36)/t13-,14-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 508.94 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170174061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).