(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C29H23FN8O5 — CID 25115262

IUPAC(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)-n2cnnc2CO3)nc2c(F)cnn12
InChIInChI=1S/C29H23FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)35-28(40)23-9-21(34-26-19(30)11-33-38(23)26)27(39)31-10-15-2-7-24-22(8-15)37-13-32-36-25(37)12-43-24/h2-4,7-9,11,13,20H,5-6,10,12H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t20-/m0/s1
InChIKeyXKUUMXKAUBTCMP-FQEVSTJZSA-N
MW582.55 g/mol
LogP2.70
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25115262) has the molecular formula C29H23FN8O5 and a molecular weight of 582.55 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25115262
Molecular FormulaC29H23FN8O5
Molecular Weight582.55 g/mol
Exact Mass582.18
IUPAC Name(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)-n2cnnc2CO3)nc2c(F)cnn12
InChIInChI=1S/C29H23FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)35-28(40)23-9-21(34-26-19(30)11-33-38(23)26)27(39)31-10-15-2-7-24-22(8-15)37-13-32-36-25(37)12-43-24/h2-4,7-9,11,13,20H,5-6,10,12H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t20-/m0/s1
InChIKeyXKUUMXKAUBTCMP-FQEVSTJZSA-N
XLogP2.70
TPSA165.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25115262) is (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)-n2cnnc2CO3)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is XKUUMXKAUBTCMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H23FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)35-28(40)23-9-21(34-26-19(30)11-33-38(23)26)27(39)31-10-15-2-7-24-22(8-15)37-13-32-36-25(37)12-43-24/h2-4,7-9,11,13,20H,5-6,10,12H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t20-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 582.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25115262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).