1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C25H29Cl2FN6O2 — CID 11656708

IUPAC1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O2/c1-15(23-19(26)4-5-20(28)24(23)27)36-21-10-16(11-30-25(21)29)17-12-31-34(13-17)18-6-8-33(9-7-18)22(35)14-32(2)3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H2,29,30)
InChIKeyMRDDTBGHMGDECG-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.84
Rot. Bonds7

About 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11656708) has the molecular formula C25H29Cl2FN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID11656708
Molecular FormulaC25H29Cl2FN6O2
Molecular Weight535.45 g/mol
Exact Mass534.17
IUPAC Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O2/c1-15(23-19(26)4-5-20(28)24(23)27)36-21-10-16(11-30-25(21)29)17-12-31-34(13-17)18-6-8-33(9-7-18)22(35)14-32(2)3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H2,29,30)
InChIKeyMRDDTBGHMGDECG-UHFFFAOYSA-N
XLogP4.84
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 11656708) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is MRDDTBGHMGDECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O2/c1-15(23-19(26)4-5-20(28)24(23)27)36-21-10-16(11-30-25(21)29)17-12-31-34(13-17)18-6-8-33(9-7-18)22(35)14-32(2)3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H2,29,30).
What are the key properties of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 535.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11656708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).