methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

C39H40F3N7O11 — CID 135385270

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H40F3N7O11/c1-20(50)56-31-32(57-21(2)51)34(58-22(3)52)37(60-33(31)36(53)55-5)59-29-11-10-25(39(40,41)42)16-28(29)47(4)38(54)48-15-13-26-30(44-19-45-35(26)48)24-17-46-49(18-24)27(12-14-43)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1
InChIKeyPSVBNMWVNKAXML-PQLJTGKYSA-N
MW839.78 g/mol
LogP5.13
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 135385270) has the molecular formula C39H40F3N7O11 and a molecular weight of 839.78 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID135385270
Molecular FormulaC39H40F3N7O11
Molecular Weight839.78 g/mol
Exact Mass839.27
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H40F3N7O11/c1-20(50)56-31-32(57-21(2)51)34(58-22(3)52)37(60-33(31)36(53)55-5)59-29-11-10-25(39(40,41)42)16-28(29)47(4)38(54)48-15-13-26-30(44-19-45-35(26)48)24-17-46-49(18-24)27(12-14-43)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1
InChIKeyPSVBNMWVNKAXML-PQLJTGKYSA-N
XLogP5.13
TPSA216.29 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.78
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 135385270) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is PSVBNMWVNKAXML-PQLJTGKYSA-N. The full InChI is InChI=1S/C39H40F3N7O11/c1-20(50)56-31-32(57-21(2)51)34(58-22(3)52)37(60-33(31)36(53)55-5)59-29-11-10-25(39(40,41)42)16-28(29)47(4)38(54)48-15-13-26-30(44-19-45-35(26)48)24-17-46-49(18-24)27(12-14-43)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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 839.78 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(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 135385270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).