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

C24H18Cl2F2N6O3 — CID 170174090

IUPAC6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H]1c2ncc(F)cc2CN1c1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(F)cn2c(=O)c1Cl
InChIInChI=1S/C24H18Cl2F2N6O3/c1-10(30-16-3-4-17(25)31-20(16)24(36)37)15-6-14(28)9-34-21(15)32-22(18(26)23(34)35)33-8-12-5-13(27)7-29-19(12)11(33)2/h3-7,9-11,30H,8H2,1-2H3,(H,36,37)/t10-,11-/m1/s1
InChIKeyNRVMQUFIKRFGLJ-GHMZBOCLSA-N
MW547.35 g/mol
LogP5.02
Rot. Bonds5

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

6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170174090) has the molecular formula C24H18Cl2F2N6O3 and a molecular weight of 547.35 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID170174090
Molecular FormulaC24H18Cl2F2N6O3
Molecular Weight547.35 g/mol
Exact Mass546.08
IUPAC Name6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H]1c2ncc(F)cc2CN1c1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(F)cn2c(=O)c1Cl
InChIInChI=1S/C24H18Cl2F2N6O3/c1-10(30-16-3-4-17(25)31-20(16)24(36)37)15-6-14(28)9-34-21(15)32-22(18(26)23(34)35)33-8-12-5-13(27)7-29-19(12)11(33)2/h3-7,9-11,30H,8H2,1-2H3,(H,36,37)/t10-,11-/m1/s1
InChIKeyNRVMQUFIKRFGLJ-GHMZBOCLSA-N
XLogP5.02
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.35
LogP ≤ 55.02
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-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-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-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170174090) is 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-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-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H]1c2ncc(F)cc2CN1c1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(F)cn2c(=O)c1Cl.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is NRVMQUFIKRFGLJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C24H18Cl2F2N6O3/c1-10(30-16-3-4-17(25)31-20(16)24(36)37)15-6-14(28)9-34-21(15)32-22(18(26)23(34)35)33-8-12-5-13(27)7-29-19(12)11(33)2/h3-7,9-11,30H,8H2,1-2H3,(H,36,37)/t10-,11-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 547.35 g/mol, XLogP of 5.02, 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-[3-chloro-7-fluoro-2-[(7R)-3-fluoro-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170174090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).