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

C20H21ClF3N7O3 — CID 155210983

IUPAC(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CC(F)(F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H21ClF3N7O3/c1-29-10-20(23,24)6-12(29)9-34-18-27-15-13(7-26-16(21)14(15)22)17(28-18)30-4-5-31(19(32)33)11(8-30)2-3-25/h7,11-12H,2,4-6,8-10H2,1H3,(H,32,33)/t11-,12-/m0/s1
InChIKeyWOPOGBAKWCADIA-RYUDHWBXSA-N
MW499.88 g/mol
LogP2.62
Rot. Bonds5

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

(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155210983) has the molecular formula C20H21ClF3N7O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155210983
Molecular FormulaC20H21ClF3N7O3
Molecular Weight499.88 g/mol
Exact Mass499.13
IUPAC Name(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CC(F)(F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H21ClF3N7O3/c1-29-10-20(23,24)6-12(29)9-34-18-27-15-13(7-26-16(21)14(15)22)17(28-18)30-4-5-31(19(32)33)11(8-30)2-3-25/h7,11-12H,2,4-6,8-10H2,1H3,(H,32,33)/t11-,12-/m0/s1
InChIKeyWOPOGBAKWCADIA-RYUDHWBXSA-N
XLogP2.62
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 52.62
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-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155210983) is (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CC(F)(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-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is WOPOGBAKWCADIA-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H21ClF3N7O3/c1-29-10-20(23,24)6-12(29)9-34-18-27-15-13(7-26-16(21)14(15)22)17(28-18)30-4-5-31(19(32)33)11(8-30)2-3-25/h7,11-12H,2,4-6,8-10H2,1H3,(H,32,33)/t11-,12-/m0/s1.
What are the key properties of (2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 499.88 g/mol, XLogP of 2.62, 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-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).