5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)

C27H23F8N5O4 — CID 88532891

IUPAC5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(CC4CCCNC4)n3)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F2N5.2C2HF3O2/c24-18-4-1-5-19(25)22(18)15-6-7-20-17(10-15)23(30-29-20)21-13-27-12-16(28-21)9-14-3-2-8-26-11-14;2*3-2(4,5)1(6)7/h1,4-7,10,12-14,26H,2-3,8-9,11H2,(H,29,30);2*(H,6,7)
InChIKeyMAAKLWRZDHNDPZ-UHFFFAOYSA-N
MW633.50 g/mol
LogP5.77
Rot. Bonds4

About 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)

5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88532891) has the molecular formula C27H23F8N5O4 and a molecular weight of 633.50 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID88532891
Molecular FormulaC27H23F8N5O4
Molecular Weight633.50 g/mol
Exact Mass633.16
IUPAC Name5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(CC4CCCNC4)n3)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F2N5.2C2HF3O2/c24-18-4-1-5-19(25)22(18)15-6-7-20-17(10-15)23(30-29-20)21-13-27-12-16(28-21)9-14-3-2-8-26-11-14;2*3-2(4,5)1(6)7/h1,4-7,10,12-14,26H,2-3,8-9,11H2,(H,29,30);2*(H,6,7)
InChIKeyMAAKLWRZDHNDPZ-UHFFFAOYSA-N
XLogP5.77
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.50
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-difluorophenyl)-3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959597
[5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1-(2,2,2-trifluoroacetyl)oxyindazol-4-yl] 2,2,2-trifluoroacetate
CID 140633207
5-(2-chloro-6-fluorophenyl)-3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
CID 86709771
5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959616
5-(2,6-difluorophenyl)-3-[6-[(3R)-4,4-dimethylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959780
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600
5-phenyl-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
CID 67960084
5-(6-methoxy-2-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
CID 67960019
5-(5-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
CID 67960267
3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-indazole;tris(2,2,2-trifluoroacetic acid)
CID 86709785
3-(6-piperidin-3-yloxypyrazin-2-yl)-5-pyridazin-3-yl-1H-indazole
CID 67960106
4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
CID 110096548

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) (CID 88532891) is 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(CC4CCCNC4)n3)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MAAKLWRZDHNDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5.2C2HF3O2/c24-18-4-1-5-19(25)22(18)15-6-7-20-17(10-15)23(30-29-20)21-13-27-12-16(28-21)9-14-3-2-8-26-11-14;2*3-2(4,5)1(6)7/h1,4-7,10,12-14,26H,2-3,8-9,11H2,(H,29,30);2*(H,6,7).
What are the key properties of 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 633.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-[6-(piperidin-3-ylmethyl)pyrazin-2-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).