(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C31H34ClF2N7O3 — CID 134326298

IUPAC(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)O
InChIInChI=1S/C31H34ClF2N7O3/c32-24-6-1-4-21-5-2-7-26(27(21)24)39-13-9-23-25(19-39)36-29(44-17-16-38-12-3-10-31(33,34)20-38)37-28(23)40-14-15-41(30(42)43)22(18-40)8-11-35/h1-2,4-7,22H,3,8-10,12-20H2,(H,42,43)/t22-/m0/s1
InChIKeyWVHQJRFAWCEVEV-QFIPXVFZSA-N
MW626.11 g/mol
LogP5.04
Rot. Bonds7

About (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 134326298) has the molecular formula C31H34ClF2N7O3 and a molecular weight of 626.11 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID134326298
Molecular FormulaC31H34ClF2N7O3
Molecular Weight626.11 g/mol
Exact Mass625.24
IUPAC Name(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)O
InChIInChI=1S/C31H34ClF2N7O3/c32-24-6-1-4-21-5-2-7-26(27(21)24)39-13-9-23-25(19-39)36-29(44-17-16-38-12-3-10-31(33,34)20-38)37-28(23)40-14-15-41(30(42)43)22(18-40)8-11-35/h1-2,4-7,22H,3,8-10,12-20H2,(H,42,43)/t22-/m0/s1
InChIKeyWVHQJRFAWCEVEV-QFIPXVFZSA-N
XLogP5.04
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 134326298) is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CC[C@H]1CN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is WVHQJRFAWCEVEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34ClF2N7O3/c32-24-6-1-4-21-5-2-7-26(27(21)24)39-13-9-23-25(19-39)36-29(44-17-16-38-12-3-10-31(33,34)20-38)37-28(23)40-14-15-41(30(42)43)22(18-40)8-11-35/h1-2,4-7,22H,3,8-10,12-20H2,(H,42,43)/t22-/m0/s1.
What are the key properties of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 626.11 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 134326298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).