3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

C23H25Cl2F2N5O — CID 155549513

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(CC[18F])CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H25Cl2F2N5O/c1-14(21-18(24)2-3-19(27)22(21)25)33-20-10-15(11-29-23(20)28)16-12-30-32(13-16)17-4-7-31(8-5-17)9-6-26/h2-3,10-14,17H,4-9H2,1H3,(H2,28,29)/t14-/m1/s1/i26-1
InChIKeyBLSYKOYSZFDNDF-JJORUIJHSA-N
MW495.39 g/mol
LogP5.72
Rot. Bonds7

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 155549513) has the molecular formula C23H25Cl2F2N5O and a molecular weight of 495.39 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID155549513
Molecular FormulaC23H25Cl2F2N5O
Molecular Weight495.39 g/mol
Exact Mass494.14
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(CC[18F])CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H25Cl2F2N5O/c1-14(21-18(24)2-3-19(27)22(21)25)33-20-10-15(11-29-23(20)28)16-12-30-32(13-16)17-4-7-31(8-5-17)9-6-26/h2-3,10-14,17H,4-9H2,1H3,(H2,28,29)/t14-/m1/s1/i26-1
InChIKeyBLSYKOYSZFDNDF-JJORUIJHSA-N
XLogP5.72
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 155549513) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3CCN(CC[18F])CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is BLSYKOYSZFDNDF-JJORUIJHSA-N. The full InChI is InChI=1S/C23H25Cl2F2N5O/c1-14(21-18(24)2-3-19(27)22(21)25)33-20-10-15(11-29-23(20)28)16-12-30-32(13-16)17-4-7-31(8-5-17)9-6-26/h2-3,10-14,17H,4-9H2,1H3,(H2,28,29)/t14-/m1/s1/i26-1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 495.39 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 155549513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).