benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C39H43ClFN9O5 — CID 163206618

IUPACbenzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C39H43ClFN9O5/c1-47-14-7-10-26(47)23-54-38-45-34-28(36(51)32-27-20-44-50(31-11-5-6-17-53-31)30(27)18-29(41)33(32)40)19-43-35(34)37(46-38)48-15-16-49(25(21-48)12-13-42)39(52)55-22-24-8-3-2-4-9-24/h2-4,8-9,18-20,25-26,31,36,43,51H,5-7,10-12,14-17,21-23H2,1H3/t25-,26-,31?,36?/m0/s1
InChIKeyDKGUKSNUIHGPAW-NNNRXBKNSA-N
MW772.28 g/mol
LogP6.09
Rot. Bonds10

About benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 163206618) has the molecular formula C39H43ClFN9O5 and a molecular weight of 772.28 g/mol. Its IUPAC name is benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID163206618
Molecular FormulaC39H43ClFN9O5
Molecular Weight772.28 g/mol
Exact Mass771.31
IUPAC Namebenzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C39H43ClFN9O5/c1-47-14-7-10-26(47)23-54-38-45-34-28(36(51)32-27-20-44-50(31-11-5-6-17-53-31)30(27)18-29(41)33(32)40)19-43-35(34)37(46-38)48-15-16-49(25(21-48)12-13-42)39(52)55-22-24-8-3-2-4-9-24/h2-4,8-9,18-20,25-26,31,36,43,51H,5-7,10-12,14-17,21-23H2,1H3/t25-,26-,31?,36?/m0/s1
InChIKeyDKGUKSNUIHGPAW-NNNRXBKNSA-N
XLogP6.09
TPSA157.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.28
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 163206618) is benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is DKGUKSNUIHGPAW-NNNRXBKNSA-N. The full InChI is InChI=1S/C39H43ClFN9O5/c1-47-14-7-10-26(47)23-54-38-45-34-28(36(51)32-27-20-44-50(31-11-5-6-17-53-31)30(27)18-29(41)33(32)40)19-43-35(34)37(46-38)48-15-16-49(25(21-48)12-13-42)39(52)55-22-24-8-3-2-4-9-24/h2-4,8-9,18-20,25-26,31,36,43,51H,5-7,10-12,14-17,21-23H2,1H3/t25-,26-,31?,36?/m0/s1.
What are the key properties of benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 772.28 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[7-[[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]-hydroxymethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163206618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).