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

C20H22ClF2N7O3 — CID 155211228

IUPAC(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1C[C@H](F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H22ClF2N7O3/c1-28-8-11(22)6-13(28)10-33-19-26-16-14(7-25-17(21)15(16)23)18(27-19)29-4-5-30(20(31)32)12(9-29)2-3-24/h7,11-13H,2,4-6,8-10H2,1H3,(H,31,32)/t11-,12+,13+/m1/s1
InChIKeyNMVIZHWCWCRJMQ-AGIUHOORSA-N
MW481.89 g/mol
LogP2.32
Rot. Bonds5

About (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211228) has the molecular formula C20H22ClF2N7O3 and a molecular weight of 481.89 g/mol. Its IUPAC name is (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155211228
Molecular FormulaC20H22ClF2N7O3
Molecular Weight481.89 g/mol
Exact Mass481.14
IUPAC Name(2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1C[C@H](F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H22ClF2N7O3/c1-28-8-11(22)6-13(28)10-33-19-26-16-14(7-25-17(21)15(16)23)18(27-19)29-4-5-30(20(31)32)12(9-29)2-3-24/h7,11-13H,2,4-6,8-10H2,1H3,(H,31,32)/t11-,12+,13+/m1/s1
InChIKeyNMVIZHWCWCRJMQ-AGIUHOORSA-N
XLogP2.32
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211228) is (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1C[C@H](F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is NMVIZHWCWCRJMQ-AGIUHOORSA-N. The full InChI is InChI=1S/C20H22ClF2N7O3/c1-28-8-11(22)6-13(28)10-33-19-26-16-14(7-25-17(21)15(16)23)18(27-19)29-4-5-30(20(31)32)12(9-29)2-3-24/h7,11-13H,2,4-6,8-10H2,1H3,(H,31,32)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 481.89 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).