(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C21H25ClFN7O4 — CID 155211291

IUPAC(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(Cl)c(F)c3n2)N(C)C1
InChIInChI=1S/C21H25ClFN7O4/c1-28-10-14(33-2)7-13(28)11-34-20-26-17-15(8-25-18(22)16(17)23)19(27-20)29-5-6-30(21(31)32)12(9-29)3-4-24/h8,12-14H,3,5-7,9-11H2,1-2H3,(H,31,32)/t12-,13-,14+/m0/s1
InChIKeyKHVLDXVECSJONV-MELADBBJSA-N
MW493.93 g/mol
LogP2.00
Rot. Bonds6

About (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211291) has the molecular formula C21H25ClFN7O4 and a molecular weight of 493.93 g/mol. Its IUPAC name is (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155211291
Molecular FormulaC21H25ClFN7O4
Molecular Weight493.93 g/mol
Exact Mass493.16
IUPAC Name(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(Cl)c(F)c3n2)N(C)C1
InChIInChI=1S/C21H25ClFN7O4/c1-28-10-14(33-2)7-13(28)11-34-20-26-17-15(8-25-18(22)16(17)23)19(27-20)29-5-6-30(21(31)32)12(9-29)3-4-24/h8,12-14H,3,5-7,9-11H2,1-2H3,(H,31,32)/t12-,13-,14+/m0/s1
InChIKeyKHVLDXVECSJONV-MELADBBJSA-N
XLogP2.00
TPSA127.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211291) is (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(Cl)c(F)c3n2)N(C)C1.
What is the InChIKey of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is KHVLDXVECSJONV-MELADBBJSA-N. The full InChI is InChI=1S/C21H25ClFN7O4/c1-28-10-14(33-2)7-13(28)11-34-20-26-17-15(8-25-18(22)16(17)23)19(27-20)29-5-6-30(21(31)32)12(9-29)3-4-24/h8,12-14H,3,5-7,9-11H2,1-2H3,(H,31,32)/t12-,13-,14+/m0/s1.
What are the key properties of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 493.93 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).