3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H19FN4O5 — CID 59460579

IUPAC3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C22H19FN4O5/c1-3-8-32-22(31)13-4-5-14-12(11(13)2)6-7-16(14)26-20(28)18-9-17(21(29)30)25-19-15(23)10-24-27(18)19/h3-5,9-10,16H,1,6-8H2,2H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyMBCCBCXOHBIDKF-INIZCTEOSA-N
MW438.42 g/mol
LogP2.64
Rot. Bonds6

About 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59460579) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59460579
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C22H19FN4O5/c1-3-8-32-22(31)13-4-5-14-12(11(13)2)6-7-16(14)26-20(28)18-9-17(21(29)30)25-19-15(23)10-24-27(18)19/h3-5,9-10,16H,1,6-8H2,2H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyMBCCBCXOHBIDKF-INIZCTEOSA-N
XLogP2.64
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59460579) is 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is MBCCBCXOHBIDKF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-3-8-32-22(31)13-4-5-14-12(11(13)2)6-7-16(14)26-20(28)18-9-17(21(29)30)25-19-15(23)10-24-27(18)19/h3-5,9-10,16H,1,6-8H2,2H3,(H,26,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 438.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59460579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).