1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine

C42H32F6N8O — CID 172924282

IUPAC1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(N)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O.C21H17F3N4/c1-13(27-29)14-4-2-5-15(10-14)16-8-9-17-12-25-28(18(17)11-16)20-7-3-6-19(26-20)21(22,23)24;1-13(25)14-4-2-5-15(10-14)16-8-9-17-12-26-28(18(17)11-16)20-7-3-6-19(27-20)21(22,23)24/h2-12,29H,1H3;2-13H,25H2,1H3/b27-13-;
InChIKeyRCPDOHAIHCKUEX-SHNHMBCJSA-N
MW778.76 g/mol
LogP10.43
Rot. Bonds6

About 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine

1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine (PubChem CID 172924282) has the molecular formula C42H32F6N8O and a molecular weight of 778.76 g/mol. Its IUPAC name is 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine
PubChem CID172924282
Molecular FormulaC42H32F6N8O
Molecular Weight778.76 g/mol
Exact Mass778.26
IUPAC Name1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(N)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O.C21H17F3N4/c1-13(27-29)14-4-2-5-15(10-14)16-8-9-17-12-25-28(18(17)11-16)20-7-3-6-19(26-20)21(22,23)24;1-13(25)14-4-2-5-15(10-14)16-8-9-17-12-26-28(18(17)11-16)20-7-3-6-19(27-20)21(22,23)24/h2-12,29H,1H3;2-13H,25H2,1H3/b27-13-;
InChIKeyRCPDOHAIHCKUEX-SHNHMBCJSA-N
XLogP10.43
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.76
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine with MolForge

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Related Compounds

US10246456, Example 270
CID 118663562
US10246456, Example 209
CID 118663605
US10246456, Example 89
CID 118663715
US10246456, Example 111
CID 118663752
US10246456, Example 80
CID 118663775
US10246456, Example 97
CID 118663782
US10246456, Example 551
CID 118663783
US10246456, Example 25
CID 118663846
US10246456, Example 125
CID 118663870
US10246456, Example 546
CID 118663948
US10246456, Example 127
CID 118663986
US10246456, Example 90
CID 118664022

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine?
The IUPAC name of 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine (CID 172924282) is 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine is C/C(=N/O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(N)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.
What is the InChIKey of 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine?
The InChIKey is RCPDOHAIHCKUEX-SHNHMBCJSA-N. The full InChI is InChI=1S/C21H15F3N4O.C21H17F3N4/c1-13(27-29)14-4-2-5-15(10-14)16-8-9-17-12-25-28(18(17)11-16)20-7-3-6-19(26-20)21(22,23)24;1-13(25)14-4-2-5-15(10-14)16-8-9-17-12-26-28(18(17)11-16)20-7-3-6-19(27-20)21(22,23)24/h2-12,29H,1H3;2-13H,25H2,1H3/b27-13-;.
What are the key properties of 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine?
1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine has a molecular weight of 778.76 g/mol, XLogP of 10.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanamine;(NZ)-N-[1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 172924282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).