N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C23H20FN5O2 — CID 110211558

IUPACN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESC[C@H](NC(=O)C1OCCc2ccccc21)c1nc2cc(-c3ccccc3F)ncn2n1
InChIInChI=1S/C23H20FN5O2/c1-14(26-23(30)21-16-7-3-2-6-15(16)10-11-31-21)22-27-20-12-19(25-13-29(20)28-22)17-8-4-5-9-18(17)24/h2-9,12-14,21H,10-11H2,1H3,(H,26,30)/t14-,21?/m0/s1
InChIKeyVITPLCLMUYNIKB-YXWRBFHGSA-N
MW417.44 g/mol
LogP3.42
Rot. Bonds4

About N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 110211558) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID110211558
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESC[C@H](NC(=O)C1OCCc2ccccc21)c1nc2cc(-c3ccccc3F)ncn2n1
InChIInChI=1S/C23H20FN5O2/c1-14(26-23(30)21-16-7-3-2-6-15(16)10-11-31-21)22-27-20-12-19(25-13-29(20)28-22)17-8-4-5-9-18(17)24/h2-9,12-14,21H,10-11H2,1H3,(H,26,30)/t14-,21?/m0/s1
InChIKeyVITPLCLMUYNIKB-YXWRBFHGSA-N
XLogP3.42
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 110211558) is N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is C[C@H](NC(=O)C1OCCc2ccccc21)c1nc2cc(-c3ccccc3F)ncn2n1.
What is the InChIKey of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is VITPLCLMUYNIKB-YXWRBFHGSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-14(26-23(30)21-16-7-3-2-6-15(16)10-11-31-21)22-27-20-12-19(25-13-29(20)28-22)17-8-4-5-9-18(17)24/h2-9,12-14,21H,10-11H2,1H3,(H,26,30)/t14-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 110211558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).