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

C23H19F3N4O5 — CID 59460801

IUPAC7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2cc(C(F)(F)F)nn12
InChIInChI=1S/C23H19F3N4O5/c1-3-8-35-22(34)13-4-5-14-12(11(13)2)6-7-15(14)28-20(31)17-9-16(21(32)33)27-19-10-18(23(24,25)26)29-30(17)19/h3-5,9-10,15H,1,6-8H2,2H3,(H,28,31)(H,32,33)/t15-/m0/s1
InChIKeyLYQRLUHEHQJLPY-HNNXBMFYSA-N
MW488.42 g/mol
LogP3.51
Rot. Bonds6

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

7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59460801) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59460801
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2cc(C(F)(F)F)nn12
InChIInChI=1S/C23H19F3N4O5/c1-3-8-35-22(34)13-4-5-14-12(11(13)2)6-7-15(14)28-20(31)17-9-16(21(32)33)27-19-10-18(23(24,25)26)29-30(17)19/h3-5,9-10,15H,1,6-8H2,2H3,(H,28,31)(H,32,33)/t15-/m0/s1
InChIKeyLYQRLUHEHQJLPY-HNNXBMFYSA-N
XLogP3.51
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.51
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 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59460801) is 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2cc(C(F)(F)F)nn12.
What is the InChIKey of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is LYQRLUHEHQJLPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-3-8-35-22(34)13-4-5-14-12(11(13)2)6-7-15(14)28-20(31)17-9-16(21(32)33)27-19-10-18(23(24,25)26)29-30(17)19/h3-5,9-10,15H,1,6-8H2,2H3,(H,28,31)(H,32,33)/t15-/m0/s1.
What are the key properties of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 488.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59460801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).