(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H32F3N7O8 — CID 135385141

IUPAC(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C(=O)n1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H32F3N7O8/c1-40(21-12-18(32(33,34)35)6-7-22(21)49-30-26(45)24(43)25(44)27(50-30)29(46)47)31(48)41-11-9-19-23(37-15-38-28(19)41)17-13-39-42(14-17)20(8-10-36)16-4-2-3-5-16/h6-7,9,11-16,20,24-27,30,43-45H,2-5,8H2,1H3,(H,46,47)/t20?,24-,25-,26+,27-,30+/m0/s1
InChIKeyRDFJWIZRIBPAIA-ZZMDNCLGSA-N
MW699.64 g/mol
LogP3.33
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 135385141) has the molecular formula C32H32F3N7O8 and a molecular weight of 699.64 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID135385141
Molecular FormulaC32H32F3N7O8
Molecular Weight699.64 g/mol
Exact Mass699.23
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C(=O)n1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H32F3N7O8/c1-40(21-12-18(32(33,34)35)6-7-22(21)49-30-26(45)24(43)25(44)27(50-30)29(46)47)31(48)41-11-9-19-23(37-15-38-28(19)41)17-13-39-42(14-17)20(8-10-36)16-4-2-3-5-16/h6-7,9,11-16,20,24-27,30,43-45H,2-5,8H2,1H3,(H,46,47)/t20?,24-,25-,26+,27-,30+/m0/s1
InChIKeyRDFJWIZRIBPAIA-ZZMDNCLGSA-N
XLogP3.33
TPSA209.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 135385141) is (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(C(=O)n1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RDFJWIZRIBPAIA-ZZMDNCLGSA-N. The full InChI is InChI=1S/C32H32F3N7O8/c1-40(21-12-18(32(33,34)35)6-7-22(21)49-30-26(45)24(43)25(44)27(50-30)29(46)47)31(48)41-11-9-19-23(37-15-38-28(19)41)17-13-39-42(14-17)20(8-10-36)16-4-2-3-5-16/h6-7,9,11-16,20,24-27,30,43-45H,2-5,8H2,1H3,(H,46,47)/t20?,24-,25-,26+,27-,30+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 699.64 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 135385141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).