N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H20F3N5O4 — CID 117072911

IUPACN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@H](Oc2ncccc2C(=O)Nc2ccc3[nH]ncc3c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.C2HF3O2/c1-23-8-6-14(11-23)25-18-15(3-2-7-19-18)17(24)21-13-4-5-16-12(9-13)10-20-22-16;3-2(4,5)1(6)7/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,20,22)(H,21,24);(H,6,7)/t14-;/m0./s1
InChIKeyBWLDHEJOGNLBGL-UQKRIMTDSA-N
MW451.41 g/mol
LogP2.93
Rot. Bonds4

About N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117072911) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117072911
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC NameN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@H](Oc2ncccc2C(=O)Nc2ccc3[nH]ncc3c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.C2HF3O2/c1-23-8-6-14(11-23)25-18-15(3-2-7-19-18)17(24)21-13-4-5-16-12(9-13)10-20-22-16;3-2(4,5)1(6)7/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,20,22)(H,21,24);(H,6,7)/t14-;/m0./s1
InChIKeyBWLDHEJOGNLBGL-UQKRIMTDSA-N
XLogP2.93
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117072911) is N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CN1CC[C@H](Oc2ncccc2C(=O)Nc2ccc3[nH]ncc3c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BWLDHEJOGNLBGL-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H19N5O2.C2HF3O2/c1-23-8-6-14(11-23)25-18-15(3-2-7-19-18)17(24)21-13-4-5-16-12(9-13)10-20-22-16;3-2(4,5)1(6)7/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,20,22)(H,21,24);(H,6,7)/t14-;/m0./s1.
What are the key properties of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).