3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C25H22Cl2F7N5O3 — CID 158674687

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN5O.C4F6O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27);
InChIKeyIEJFLCIJUFAVKF-UHFFFAOYSA-N
MW644.38 g/mol
LogP6.29
Rot. Bonds6

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158674687) has the molecular formula C25H22Cl2F7N5O3 and a molecular weight of 644.38 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158674687
Molecular FormulaC25H22Cl2F7N5O3
Molecular Weight644.38 g/mol
Exact Mass643.10
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN5O.C4F6O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27);
InChIKeyIEJFLCIJUFAVKF-UHFFFAOYSA-N
XLogP6.29
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.38
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158674687) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is IEJFLCIJUFAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O.C4F6O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27);.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 644.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).