5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide

C22H25FN6O2 — CID 154636651

IUPAC5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide
SMILESCOCCN1C=CC2C=C(F)C(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)=CC21
InChIInChI=1S/C22H25FN6O2/c1-14(2)29-13-24-27-21(29)18-5-4-6-20(25-18)26-22(30)16-12-19-15(11-17(16)23)7-8-28(19)9-10-31-3/h4-8,11-15,19H,9-10H2,1-3H3,(H,25,26,30)
InChIKeyNQDBEPZSYOPDDS-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.11
Rot. Bonds7

About 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide

5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide (PubChem CID 154636651) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide
PubChem CID154636651
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide
SMILESCOCCN1C=CC2C=C(F)C(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)=CC21
InChIInChI=1S/C22H25FN6O2/c1-14(2)29-13-24-27-21(29)18-5-4-6-20(25-18)26-22(30)16-12-19-15(11-17(16)23)7-8-28(19)9-10-31-3/h4-8,11-15,19H,9-10H2,1-3H3,(H,25,26,30)
InChIKeyNQDBEPZSYOPDDS-UHFFFAOYSA-N
XLogP3.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide?
The IUPAC name of 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide (CID 154636651) is 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide.
What is the SMILES notation for 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide?
The canonical SMILES for 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide is COCCN1C=CC2C=C(F)C(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)=CC21.
What is the InChIKey of 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide?
The InChIKey is NQDBEPZSYOPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-14(2)29-13-24-27-21(29)18-5-4-6-20(25-18)26-22(30)16-12-19-15(11-17(16)23)7-8-28(19)9-10-31-3/h4-8,11-15,19H,9-10H2,1-3H3,(H,25,26,30).
What are the key properties of 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide?
5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methoxyethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3a,7a-dihydroindole-6-carboxamide is sourced from PubChem (CID 154636651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).