6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H24F3N5O4 — CID 117072978

IUPAC6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cccc(O[C@H]2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5O2.C2HF3O2/c30-24(26-19-9-10-21-18(13-19)14-25-28-21)22-7-4-8-23(27-22)31-20-11-12-29(16-20)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-10,13-14,20H,11-12,15-16H2,(H,25,28)(H,26,30);(H,6,7)/t20-;/m0./s1
InChIKeyWGTLEDKJLSQMCE-BDQAORGHSA-N
MW527.50 g/mol
LogP4.50
Rot. Bonds6

About 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117072978) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117072978
Molecular FormulaC26H24F3N5O4
Molecular Weight527.50 g/mol
Exact Mass527.18
IUPAC Name6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cccc(O[C@H]2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5O2.C2HF3O2/c30-24(26-19-9-10-21-18(13-19)14-25-28-21)22-7-4-8-23(27-22)31-20-11-12-29(16-20)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-10,13-14,20H,11-12,15-16H2,(H,25,28)(H,26,30);(H,6,7)/t20-;/m0./s1
InChIKeyWGTLEDKJLSQMCE-BDQAORGHSA-N
XLogP4.50
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 117072978) is 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2[nH]ncc2c1)c1cccc(O[C@H]2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGTLEDKJLSQMCE-BDQAORGHSA-N. The full InChI is InChI=1S/C24H23N5O2.C2HF3O2/c30-24(26-19-9-10-21-18(13-19)14-25-28-21)22-7-4-8-23(27-22)31-20-11-12-29(16-20)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-10,13-14,20H,11-12,15-16H2,(H,25,28)(H,26,30);(H,6,7)/t20-;/m0./s1.
What are the key properties of 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).