(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C26H18F5N5O5 — CID 24873044

IUPAC(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H18F5N5O5/c27-16-4-1-11(5-15(16)26(29,30)31)9-32-23(38)18-8-19(36-22(34-18)17(28)10-33-36)24(39)35-21-14-3-2-12(25(40)41)6-13(14)7-20(21)37/h1-6,8,10,20-21,37H,7,9H2,(H,32,38)(H,35,39)(H,40,41)/t20-,21+/m0/s1
InChIKeyGKQGYZXOQZIULT-LEWJYISDSA-N
MW575.45 g/mol
LogP3.04
Rot. Bonds6

About (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24873044) has the molecular formula C26H18F5N5O5 and a molecular weight of 575.45 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID24873044
Molecular FormulaC26H18F5N5O5
Molecular Weight575.45 g/mol
Exact Mass575.12
IUPAC Name(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H18F5N5O5/c27-16-4-1-11(5-15(16)26(29,30)31)9-32-23(38)18-8-19(36-22(34-18)17(28)10-33-36)24(39)35-21-14-3-2-12(25(40)41)6-13(14)7-20(21)37/h1-6,8,10,20-21,37H,7,9H2,(H,32,38)(H,35,39)(H,40,41)/t20-,21+/m0/s1
InChIKeyGKQGYZXOQZIULT-LEWJYISDSA-N
XLogP3.04
TPSA145.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.45
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24873044) is (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is GKQGYZXOQZIULT-LEWJYISDSA-N. The full InChI is InChI=1S/C26H18F5N5O5/c27-16-4-1-11(5-15(16)26(29,30)31)9-32-23(38)18-8-19(36-22(34-18)17(28)10-33-36)24(39)35-21-14-3-2-12(25(40)41)6-13(14)7-20(21)37/h1-6,8,10,20-21,37H,7,9H2,(H,32,38)(H,35,39)(H,40,41)/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 575.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 24873044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).