(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile

C27H29Cl2FN6O2 — CID 166462232

IUPAC(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile
SMILESCC(C)N1CCC(OC2=NC/C(=C(\N)c3cc(OCc4c(Cl)cnc(F)c4Cl)ccc3N)C=C2C#N)CC1
InChIInChI=1S/C27H29Cl2FN6O2/c1-15(2)36-7-5-18(6-8-36)38-27-16(11-31)9-17(12-35-27)25(33)20-10-19(3-4-23(20)32)37-14-21-22(28)13-34-26(30)24(21)29/h3-4,9-10,13,15,18H,5-8,12,14,32-33H2,1-2H3/b25-17-
InChIKeyDCEFRYJSXMQNRV-UQQQWYQISA-N
MW559.47 g/mol
LogP5.11
Rot. Bonds6

About (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile

(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile (PubChem CID 166462232) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile
PubChem CID166462232
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile
SMILESCC(C)N1CCC(OC2=NC/C(=C(\N)c3cc(OCc4c(Cl)cnc(F)c4Cl)ccc3N)C=C2C#N)CC1
InChIInChI=1S/C27H29Cl2FN6O2/c1-15(2)36-7-5-18(6-8-36)38-27-16(11-31)9-17(12-35-27)25(33)20-10-19(3-4-23(20)32)37-14-21-22(28)13-34-26(30)24(21)29/h3-4,9-10,13,15,18H,5-8,12,14,32-33H2,1-2H3/b25-17-
InChIKeyDCEFRYJSXMQNRV-UQQQWYQISA-N
XLogP5.11
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile?
The IUPAC name of (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile (CID 166462232) is (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile.
What is the SMILES notation for (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile?
The canonical SMILES for (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile is CC(C)N1CCC(OC2=NC/C(=C(\N)c3cc(OCc4c(Cl)cnc(F)c4Cl)ccc3N)C=C2C#N)CC1.
What is the InChIKey of (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile?
The InChIKey is DCEFRYJSXMQNRV-UQQQWYQISA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-15(2)36-7-5-18(6-8-36)38-27-16(11-31)9-17(12-35-27)25(33)20-10-19(3-4-23(20)32)37-14-21-22(28)13-34-26(30)24(21)29/h3-4,9-10,13,15,18H,5-8,12,14,32-33H2,1-2H3/b25-17-.
What are the key properties of (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile?
(3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile has a molecular weight of 559.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]methylidene]-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyridine-5-carbonitrile is sourced from PubChem (CID 166462232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).