(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine

C60H42F9N15O — CID 137243942

IUPAC(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cccc(-c2cc(N[C@H](C)c3cccc(-c4cc(C[C@H](N)c5cccc(-c6ccc7cnn(-c8cccc(C(F)(F)F)n8)c7c6)n5)c5cnn(-c6cccc(C(F)(F)F)n6)c5c4)n3)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C60H42F9N15O/c1-32(74-48-25-38(46-13-4-10-43(76-46)33(2)81-85)28-51-40(48)31-73-84(51)57-20-8-17-54(80-57)60(67,68)69)42-9-3-12-45(75-42)37-23-36(39-30-72-83(50(39)27-37)56-19-7-16-53(79-56)59(64,65)66)24-41(70)47-14-5-11-44(77-47)34-21-22-35-29-71-82(49(35)26-34)55-18-6-15-52(78-55)58(61,62)63/h3-23,25-32,41,74,85H,24,70H2,1-2H3/b81-33+/t32-,41+/m1/s1
InChIKeyYNZWQTVUDYOSFX-ZDBPBIAGSA-N
MW1160.08 g/mol
LogP13.74
Rot. Bonds13

About (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine

(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine (PubChem CID 137243942) has the molecular formula C60H42F9N15O and a molecular weight of 1160.08 g/mol. Its IUPAC name is (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine
PubChem CID137243942
Molecular FormulaC60H42F9N15O
Molecular Weight1160.08 g/mol
Exact Mass1159.36
IUPAC Name(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cccc(-c2cc(N[C@H](C)c3cccc(-c4cc(C[C@H](N)c5cccc(-c6ccc7cnn(-c8cccc(C(F)(F)F)n8)c7c6)n5)c5cnn(-c6cccc(C(F)(F)F)n6)c5c4)n3)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C60H42F9N15O/c1-32(74-48-25-38(46-13-4-10-43(76-46)33(2)81-85)28-51-40(48)31-73-84(51)57-20-8-17-54(80-57)60(67,68)69)42-9-3-12-45(75-42)37-23-36(39-30-72-83(50(39)27-37)56-19-7-16-53(79-56)59(64,65)66)24-41(70)47-14-5-11-44(77-47)34-21-22-35-29-71-82(49(35)26-34)55-18-6-15-52(78-55)58(61,62)63/h3-23,25-32,41,74,85H,24,70H2,1-2H3/b81-33+/t32-,41+/m1/s1
InChIKeyYNZWQTVUDYOSFX-ZDBPBIAGSA-N
XLogP13.74
TPSA201.44 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.08
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine (CID 137243942) is (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine is C/C(=N\O)c1cccc(-c2cc(N[C@H](C)c3cccc(-c4cc(C[C@H](N)c5cccc(-c6ccc7cnn(-c8cccc(C(F)(F)F)n8)c7c6)n5)c5cnn(-c6cccc(C(F)(F)F)n6)c5c4)n3)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine?
The InChIKey is YNZWQTVUDYOSFX-ZDBPBIAGSA-N. The full InChI is InChI=1S/C60H42F9N15O/c1-32(74-48-25-38(46-13-4-10-43(76-46)33(2)81-85)28-51-40(48)31-73-84(51)57-20-8-17-54(80-57)60(67,68)69)42-9-3-12-45(75-42)37-23-36(39-30-72-83(50(39)27-37)56-19-7-16-53(79-56)59(64,65)66)24-41(70)47-14-5-11-44(77-47)34-21-22-35-29-71-82(49(35)26-34)55-18-6-15-52(78-55)58(61,62)63/h3-23,25-32,41,74,85H,24,70H2,1-2H3/b81-33+/t32-,41+/m1/s1.
What are the key properties of (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine?
(NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine has a molecular weight of 1160.08 g/mol, XLogP of 13.74, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[6-[4-[[(1R)-1-[6-[4-[(2S)-2-amino-2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethyl]amino]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethylidene]hydroxylamine is sourced from PubChem (CID 137243942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).