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

C32H32F3N7O6 — CID 155061202

IUPAC(2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCN(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C32H32F3N7O6/c1-40(24-12-20(32(33,34)35)6-7-25(24)47-27-14-21(43)13-26(48-27)30(44)45)31(46)41-11-9-22-28(37-17-38-29(22)41)19-15-39-42(16-19)23(8-10-36)18-4-2-3-5-18/h6-7,9,11-12,15-18,21,23,26-27,43H,2-5,8,13-14H2,1H3,(H,44,45)/t21-,23+,26-,27+/m0/s1
InChIKeyYMZLGKYGGYOZDH-UZGGCZOTSA-N
MW667.65 g/mol
LogP5.39
Rot. Bonds8

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

(2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 155061202) has the molecular formula C32H32F3N7O6 and a molecular weight of 667.65 g/mol. Its IUPAC name is (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID155061202
Molecular FormulaC32H32F3N7O6
Molecular Weight667.65 g/mol
Exact Mass667.24
IUPAC Name(2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCN(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C32H32F3N7O6/c1-40(24-12-20(32(33,34)35)6-7-25(24)47-27-14-21(43)13-26(48-27)30(44)45)31(46)41-11-9-22-28(37-17-38-29(22)41)19-15-39-42(16-19)23(8-10-36)18-4-2-3-5-18/h6-7,9,11-12,15-18,21,23,26-27,43H,2-5,8,13-14H2,1H3,(H,44,45)/t21-,23+,26-,27+/m0/s1
InChIKeyYMZLGKYGGYOZDH-UZGGCZOTSA-N
XLogP5.39
TPSA168.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 155061202) is (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CN(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cc(C(F)(F)F)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is YMZLGKYGGYOZDH-UZGGCZOTSA-N. The full InChI is InChI=1S/C32H32F3N7O6/c1-40(24-12-20(32(33,34)35)6-7-25(24)47-27-14-21(43)13-26(48-27)30(44)45)31(46)41-11-9-22-28(37-17-38-29(22)41)19-15-39-42(16-19)23(8-10-36)18-4-2-3-5-18/h6-7,9,11-12,15-18,21,23,26-27,43H,2-5,8,13-14H2,1H3,(H,44,45)/t21-,23+,26-,27+/m0/s1.
What are the key properties of (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 667.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-6-[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-(trifluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155061202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).