methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

C35H36F3N7O7 — CID 155061206

IUPACmethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)O1
InChIInChI=1S/C35H36F3N7O7/c1-20(46)50-24-15-29(33(47)49-3)52-30(16-24)51-28-9-8-23(35(36,37)38)14-27(28)43(2)34(48)44-13-11-25-31(40-19-41-32(25)44)22-17-42-45(18-22)26(10-12-39)21-6-4-5-7-21/h8-9,11,13-14,17-19,21,24,26,29-30H,4-7,10,15-16H2,1-3H3/t24-,26+,29-,30+/m0/s1
InChIKeyZXLSYTGVVOHJOB-XLHWADJHSA-N
MW723.71 g/mol
LogP6.05
Rot. Bonds9

About methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 155061206) has the molecular formula C35H36F3N7O7 and a molecular weight of 723.71 g/mol. Its IUPAC name is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID155061206
Molecular FormulaC35H36F3N7O7
Molecular Weight723.71 g/mol
Exact Mass723.26
IUPAC Namemethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)O1
InChIInChI=1S/C35H36F3N7O7/c1-20(46)50-24-15-29(33(47)49-3)52-30(16-24)51-28-9-8-23(35(36,37)38)14-27(28)43(2)34(48)44-13-11-25-31(40-19-41-32(25)44)22-17-42-45(18-22)26(10-12-39)21-6-4-5-7-21/h8-9,11,13-14,17-19,21,24,26,29-30H,4-7,10,15-16H2,1-3H3/t24-,26+,29-,30+/m0/s1
InChIKeyZXLSYTGVVOHJOB-XLHWADJHSA-N
XLogP6.05
TPSA163.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 155061206) is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)O1.
What is the InChIKey of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is ZXLSYTGVVOHJOB-XLHWADJHSA-N. The full InChI is InChI=1S/C35H36F3N7O7/c1-20(46)50-24-15-29(33(47)49-3)52-30(16-24)51-28-9-8-23(35(36,37)38)14-27(28)43(2)34(48)44-13-11-25-31(40-19-41-32(25)44)22-17-42-45(18-22)26(10-12-39)21-6-4-5-7-21/h8-9,11,13-14,17-19,21,24,26,29-30H,4-7,10,15-16H2,1-3H3/t24-,26+,29-,30+/m0/s1.
What are the key properties of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 723.71 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 155061206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).