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

C23H23FN4O5 — CID 59254380

IUPAC3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C23H23FN4O5/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyZHYFNBBVRVCTHO-INIZCTEOSA-N
MW454.46 g/mol
LogP3.25
Rot. Bonds4

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

3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59254380) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59254380
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C23H23FN4O5/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyZHYFNBBVRVCTHO-INIZCTEOSA-N
XLogP3.25
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59254380) is 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is ZHYFNBBVRVCTHO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 3.25, 4 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-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59254380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).