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

C38H40F3N7O9 — CID 160504365

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C38H40F3N7O9/c1-20-31(54-21(2)49)33(55-22(3)50)36(57-32(20)35(51)53-5)56-29-11-10-25(38(39,40)41)16-28(29)46(4)37(52)47-15-13-26-30(43-19-44-34(26)47)24-17-45-48(18-24)27(12-14-42)23-8-6-7-9-23/h10-11,13,15-20,23,27,31-33,36H,6-9,12H2,1-5H3/t20-,27+,31-,32-,33+,36+/m0/s1
InChIKeyQSESJGOXACDNTB-UASWUAIFSA-N
MW795.77 g/mol
LogP5.84
Rot. Bonds10

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

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 160504365) has the molecular formula C38H40F3N7O9 and a molecular weight of 795.77 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
PubChem CID160504365
Molecular FormulaC38H40F3N7O9
Molecular Weight795.77 g/mol
Exact Mass795.28
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C38H40F3N7O9/c1-20-31(54-21(2)49)33(55-22(3)50)36(57-32(20)35(51)53-5)56-29-11-10-25(38(39,40)41)16-28(29)46(4)37(52)47-15-13-26-30(43-19-44-34(26)47)24-17-45-48(18-24)27(12-14-42)23-8-6-7-9-23/h10-11,13,15-20,23,27,31-33,36H,6-9,12H2,1-5H3/t20-,27+,31-,32-,33+,36+/m0/s1
InChIKeyQSESJGOXACDNTB-UASWUAIFSA-N
XLogP5.84
TPSA189.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.77
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (CID 160504365) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The InChIKey is QSESJGOXACDNTB-UASWUAIFSA-N. The full InChI is InChI=1S/C38H40F3N7O9/c1-20-31(54-21(2)49)33(55-22(3)50)36(57-32(20)35(51)53-5)56-29-11-10-25(38(39,40)41)16-28(29)46(4)37(52)47-15-13-26-30(43-19-44-34(26)47)24-17-45-48(18-24)27(12-14-42)23-8-6-7-9-23/h10-11,13,15-20,23,27,31-33,36H,6-9,12H2,1-5H3/t20-,27+,31-,32-,33+,36+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 795.77 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 160504365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).