benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

C40H44F3N9O5 — CID 163206640

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(C(F)(F)F)ccc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C40H44F3N9O5/c1-49-16-7-10-27(49)24-56-38-47-34-29(36(53)33-28-21-46-52(32-11-5-6-19-55-32)31(28)13-12-30(33)40(41,42)43)20-45-35(34)37(48-38)50-17-18-51(26(22-50)14-15-44)39(54)57-23-25-8-3-2-4-9-25/h2-4,8-9,12-13,20-21,26-27,32,36,45,53H,5-7,10-11,14,16-19,22-24H2,1H3/t26-,27-,32?,36?/m0/s1
InChIKeyPYAMFUHBSPLALO-HBQYPNOUSA-N
MW787.84 g/mol
LogP6.32
Rot. Bonds10

About benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 163206640) has the molecular formula C40H44F3N9O5 and a molecular weight of 787.84 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID163206640
Molecular FormulaC40H44F3N9O5
Molecular Weight787.84 g/mol
Exact Mass787.34
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(C(F)(F)F)ccc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C40H44F3N9O5/c1-49-16-7-10-27(49)24-56-38-47-34-29(36(53)33-28-21-46-52(32-11-5-6-19-55-32)31(28)13-12-30(33)40(41,42)43)20-45-35(34)37(48-38)50-17-18-51(26(22-50)14-15-44)39(54)57-23-25-8-3-2-4-9-25/h2-4,8-9,12-13,20-21,26-27,32,36,45,53H,5-7,10-11,14,16-19,22-24H2,1H3/t26-,27-,32?,36?/m0/s1
InChIKeyPYAMFUHBSPLALO-HBQYPNOUSA-N
XLogP6.32
TPSA157.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.84
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

CID 163206635
CID 163206635
CID 139543444
CID 139543444
CID 139543445
CID 139543445
CID 141667455
CID 141667455
CID 141667517
CID 141667517
CID 155678981
CID 155678981
CID 156245444
CID 156245444
CID 156262227
CID 156262227
CID 156262424
CID 156262424
CID 158925032
CID 158925032
CID 161790128
CID 161790128
CID 163206618
CID 163206618

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 163206640) is benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c2[nH]cc(C(O)c3c(C(F)(F)F)ccc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PYAMFUHBSPLALO-HBQYPNOUSA-N. The full InChI is InChI=1S/C40H44F3N9O5/c1-49-16-7-10-27(49)24-56-38-47-34-29(36(53)33-28-21-46-52(32-11-5-6-19-55-32)31(28)13-12-30(33)40(41,42)43)20-45-35(34)37(48-38)50-17-18-51(26(22-50)14-15-44)39(54)57-23-25-8-3-2-4-9-25/h2-4,8-9,12-13,20-21,26-27,32,36,45,53H,5-7,10-11,14,16-19,22-24H2,1H3/t26-,27-,32?,36?/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 787.84 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[7-[hydroxy-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163206640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).