N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H21F6N5O6 — CID 117072835

IUPACN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@H](Oc2cc(C(=O)Nc3ccc4[nH]ncc4c3)ccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.2C2HF3O2/c1-23-7-5-15(11-23)25-17-9-12(4-6-19-17)18(24)21-14-2-3-16-13(8-14)10-20-22-16;2*3-2(4,5)1(6)7/h2-4,6,8-10,15H,5,7,11H2,1H3,(H,20,22)(H,21,24);2*(H,6,7)/t15-;;/m0../s1
InChIKeyODLLJWGDZYDEMG-CKUXDGONSA-N
MW565.43 g/mol
LogP3.56
Rot. Bonds4

About N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117072835) has the molecular formula C22H21F6N5O6 and a molecular weight of 565.43 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117072835
Molecular FormulaC22H21F6N5O6
Molecular Weight565.43 g/mol
Exact Mass565.14
IUPAC NameN-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@H](Oc2cc(C(=O)Nc3ccc4[nH]ncc4c3)ccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.2C2HF3O2/c1-23-7-5-15(11-23)25-17-9-12(4-6-19-17)18(24)21-14-2-3-16-13(8-14)10-20-22-16;2*3-2(4,5)1(6)7/h2-4,6,8-10,15H,5,7,11H2,1H3,(H,20,22)(H,21,24);2*(H,6,7)/t15-;;/m0../s1
InChIKeyODLLJWGDZYDEMG-CKUXDGONSA-N
XLogP3.56
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117072835) is N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CC[C@H](Oc2cc(C(=O)Nc3ccc4[nH]ncc4c3)ccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ODLLJWGDZYDEMG-CKUXDGONSA-N. The full InChI is InChI=1S/C18H19N5O2.2C2HF3O2/c1-23-7-5-15(11-23)25-17-9-12(4-6-19-17)18(24)21-14-2-3-16-13(8-14)10-20-22-16;2*3-2(4,5)1(6)7/h2-4,6,8-10,15H,5,7,11H2,1H3,(H,20,22)(H,21,24);2*(H,6,7)/t15-;;/m0../s1.
What are the key properties of N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117072835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).