(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C34H42F3N9O4 — CID 138611359

IUPAC(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C(F)(F)F
InChIInChI=1S/C34H42F3N9O4/c1-21-16-27-25(17-39-46(27)28-7-3-4-15-49-28)30(29(21)34(35,36)37)43-12-9-24-26(19-43)40-32(50-20-23-6-5-11-42(23)2)41-31(24)44-13-14-45(33(47)48)22(18-44)8-10-38/h16-17,22-23,28H,3-9,11-15,18-20H2,1-2H3,(H,47,48)/t22-,23-,28?/m0/s1
InChIKeyDPFDMGNBKDYXIH-LHZJRAGZSA-N
MW697.76 g/mol
LogP4.97
Rot. Bonds7

About (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 138611359) has the molecular formula C34H42F3N9O4 and a molecular weight of 697.76 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID138611359
Molecular FormulaC34H42F3N9O4
Molecular Weight697.76 g/mol
Exact Mass697.33
IUPAC Name(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C(F)(F)F
InChIInChI=1S/C34H42F3N9O4/c1-21-16-27-25(17-39-46(27)28-7-3-4-15-49-28)30(29(21)34(35,36)37)43-12-9-24-26(19-43)40-32(50-20-23-6-5-11-42(23)2)41-31(24)44-13-14-45(33(47)48)22(18-44)8-10-38/h16-17,22-23,28H,3-9,11-15,18-20H2,1-2H3,(H,47,48)/t22-,23-,28?/m0/s1
InChIKeyDPFDMGNBKDYXIH-LHZJRAGZSA-N
XLogP4.97
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]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)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 138611359) is (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C(F)(F)F.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is DPFDMGNBKDYXIH-LHZJRAGZSA-N. The full InChI is InChI=1S/C34H42F3N9O4/c1-21-16-27-25(17-39-46(27)28-7-3-4-15-49-28)30(29(21)34(35,36)37)43-12-9-24-26(19-43)40-32(50-20-23-6-5-11-42(23)2)41-31(24)44-13-14-45(33(47)48)22(18-44)8-10-38/h16-17,22-23,28H,3-9,11-15,18-20H2,1-2H3,(H,47,48)/t22-,23-,28?/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 697.76 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).