(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine

C26H22F3N5O — CID 146676574

IUPAC(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1
InChIInChI=1S/C26H22F3N5O/c27-17-7-16(8-18(28)10-17)22-12-32-25-2-1-15(21-11-31-14-24(29)23(21)13-33-35)9-20(25)26(22)34-5-3-19(30)4-6-34/h1-2,7-14,19,35H,3-6,30H2/b33-13+
InChIKeyMBBXCEPWQDWOOT-IIHBXENTSA-N
MW477.49 g/mol
LogP5.12
Rot. Bonds4

About (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine (PubChem CID 146676574) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
PubChem CID146676574
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1
InChIInChI=1S/C26H22F3N5O/c27-17-7-16(8-18(28)10-17)22-12-32-25-2-1-15(21-11-31-14-24(29)23(21)13-33-35)9-20(25)26(22)34-5-3-19(30)4-6-34/h1-2,7-14,19,35H,3-6,30H2/b33-13+
InChIKeyMBBXCEPWQDWOOT-IIHBXENTSA-N
XLogP5.12
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
CID 140837106
(NE)-N-[[4-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 146676584
(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
CID 134168318
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-(azetidin-1-yl)pyridine-3-carboxamide
CID 140837210
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
6-(4-cyclopentyloxy-5-fluoro-3-pyridinyl)-3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinoline
CID 134180094
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
CID 155295544
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine (CID 146676574) is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1.
What is the InChIKey of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The InChIKey is MBBXCEPWQDWOOT-IIHBXENTSA-N. The full InChI is InChI=1S/C26H22F3N5O/c27-17-7-16(8-18(28)10-17)22-12-32-25-2-1-15(21-11-31-14-24(29)23(21)13-33-35)9-20(25)26(22)34-5-3-19(30)4-6-34/h1-2,7-14,19,35H,3-6,30H2/b33-13+.
What are the key properties of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine has a molecular weight of 477.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 146676574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).