N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H21F6N5O6 — CID 117077962

IUPACN-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CCNC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2.2C2HF3O2/c1-27-16-4-2-3-13(9-16)7-8-21-20(26)19-17-6-5-14(10-18(17)24-25-19)15-11-22-23-12-15;2*3-2(4,5)1(6)7/h2-6,9-12H,7-8H2,1H3,(H,21,26)(H,22,23)(H,24,25);2*(H,6,7)
InChIKeyVKPVLRCBVBYFAJ-UHFFFAOYSA-N
MW589.45 g/mol
LogP4.20
Rot. Bonds6

About N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077962) has the molecular formula C24H21F6N5O6 and a molecular weight of 589.45 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077962
Molecular FormulaC24H21F6N5O6
Molecular Weight589.45 g/mol
Exact Mass589.14
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CCNC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2.2C2HF3O2/c1-27-16-4-2-3-13(9-16)7-8-21-20(26)19-17-6-5-14(10-18(17)24-25-19)15-11-22-23-12-15;2*3-2(4,5)1(6)7/h2-6,9-12H,7-8H2,1H3,(H,21,26)(H,22,23)(H,24,25);2*(H,6,7)
InChIKeyVKPVLRCBVBYFAJ-UHFFFAOYSA-N
XLogP4.20
TPSA170.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.45
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077962) is N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CCNC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKPVLRCBVBYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.2C2HF3O2/c1-27-16-4-2-3-13(9-16)7-8-21-20(26)19-17-6-5-14(10-18(17)24-25-19)15-11-22-23-12-15;2*3-2(4,5)1(6)7/h2-6,9-12H,7-8H2,1H3,(H,21,26)(H,22,23)(H,24,25);2*(H,6,7).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).