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

C34H43F2N9O4 — CID 138610937

IUPAC(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C34H43F2N9O4/c1-21-14-28-26(16-38-45(28)29-6-4-5-13-48-29)30(22(21)2)42-10-8-25-27(18-42)39-32(49-19-24-15-34(35,36)20-41(24)3)40-31(25)43-11-12-44(33(46)47)23(17-43)7-9-37/h14,16,23-24,29H,4-8,10-13,15,17-20H2,1-3H3,(H,46,47)/t23-,24-,29?/m0/s1
InChIKeyKNXNPERONRHONG-AOHZEJALSA-N
MW679.77 g/mol
LogP4.51
Rot. Bonds7

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

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 138610937) has the molecular formula C34H43F2N9O4 and a molecular weight of 679.77 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID138610937
Molecular FormulaC34H43F2N9O4
Molecular Weight679.77 g/mol
Exact Mass679.34
IUPAC Name(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C34H43F2N9O4/c1-21-14-28-26(16-38-45(28)29-6-4-5-13-48-29)30(22(21)2)42-10-8-25-27(18-42)39-32(49-19-24-15-34(35,36)20-41(24)3)40-31(25)43-11-12-44(33(46)47)23(17-43)7-9-37/h14,16,23-24,29H,4-8,10-13,15,17-20H2,1-3H3,(H,46,47)/t23-,24-,29?/m0/s1
InChIKeyKNXNPERONRHONG-AOHZEJALSA-N
XLogP4.51
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 138610937) is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)O)[C@@H](CC#N)C3)C2)c1C.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is KNXNPERONRHONG-AOHZEJALSA-N. The full InChI is InChI=1S/C34H43F2N9O4/c1-21-14-28-26(16-38-45(28)29-6-4-5-13-48-29)30(22(21)2)42-10-8-25-27(18-42)39-32(49-19-24-15-34(35,36)20-41(24)3)40-31(25)43-11-12-44(33(46)47)23(17-43)7-9-37/h14,16,23-24,29H,4-8,10-13,15,17-20H2,1-3H3,(H,46,47)/t23-,24-,29?/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 679.77 g/mol, XLogP of 4.51, 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-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138610937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).