(1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H22FN7O4 — CID 59463030

IUPAC(1S)-1-[[3-fluoro-5-(1H-indazol-6-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)NCc2ccc3cn[nH]c3c2)nc2c(F)cnn12
InChIInChI=1S/C27H22FN7O4/c1-13-16-6-7-20(18(16)5-4-17(13)27(38)39)33-26(37)23-9-22(32-24-19(28)12-31-35(23)24)25(36)29-10-14-2-3-15-11-30-34-21(15)8-14/h2-5,8-9,11-12,20H,6-7,10H2,1H3,(H,29,36)(H,30,34)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyJBQSQTHZRPCESM-FQEVSTJZSA-N
MW527.52 g/mol
LogP3.10
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59463030) has the molecular formula C27H22FN7O4 and a molecular weight of 527.52 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-(1H-indazol-6-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-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59463030
Molecular FormulaC27H22FN7O4
Molecular Weight527.52 g/mol
Exact Mass527.17
IUPAC Name(1S)-1-[[3-fluoro-5-(1H-indazol-6-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)NCc2ccc3cn[nH]c3c2)nc2c(F)cnn12
InChIInChI=1S/C27H22FN7O4/c1-13-16-6-7-20(18(16)5-4-17(13)27(38)39)33-26(37)23-9-22(32-24-19(28)12-31-35(23)24)25(36)29-10-14-2-3-15-11-30-34-21(15)8-14/h2-5,8-9,11-12,20H,6-7,10H2,1H3,(H,29,36)(H,30,34)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyJBQSQTHZRPCESM-FQEVSTJZSA-N
XLogP3.10
TPSA154.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[3-fluoro-5-(1H-indazol-6-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-(1H-indazol-6-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-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59463030) is (1S)-1-[[3-fluoro-5-(1H-indazol-6-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-(1H-indazol-6-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-(1H-indazol-6-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)NCc2ccc3cn[nH]c3c2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is JBQSQTHZRPCESM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22FN7O4/c1-13-16-6-7-20(18(16)5-4-17(13)27(38)39)33-26(37)23-9-22(32-24-19(28)12-31-35(23)24)25(36)29-10-14-2-3-15-11-30-34-21(15)8-14/h2-5,8-9,11-12,20H,6-7,10H2,1H3,(H,29,36)(H,30,34)(H,33,37)(H,38,39)/t20-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 527.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-(1H-indazol-6-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59463030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).