N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid

C21H22F4N4O2 — CID 66650544

IUPACN-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN4.C2HF3O2/c20-16-3-1-2-14(10-16)13-24(17-6-8-21-9-7-17)18-4-5-19-15(11-18)12-22-23-19;3-2(4,5)1(6)7/h1-5,10-12,17,21H,6-9,13H2,(H,22,23);(H,6,7)
InChIKeyMCLMYRQKSPMKOV-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.09
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid

N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 66650544) has the molecular formula C21H22F4N4O2 and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID66650544
Molecular FormulaC21H22F4N4O2
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC NameN-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN4.C2HF3O2/c20-16-3-1-2-14(10-16)13-24(17-6-8-21-9-7-17)18-4-5-19-15(11-18)12-22-23-19;3-2(4,5)1(6)7/h1-5,10-12,17,21H,6-9,13H2,(H,22,23);(H,6,7)
InChIKeyMCLMYRQKSPMKOV-UHFFFAOYSA-N
XLogP4.09
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid (CID 66650544) is N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid is Fc1cccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MCLMYRQKSPMKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4.C2HF3O2/c20-16-3-1-2-14(10-16)13-24(17-6-8-21-9-7-17)18-4-5-19-15(11-18)12-22-23-19;3-2(4,5)1(6)7/h1-5,10-12,17,21H,6-9,13H2,(H,22,23);(H,6,7).
What are the key properties of N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid?
N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 438.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66650544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).