3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine

C24H23Cl2FN4O2 — CID 78320601

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cnc1C1=CCNCC1
InChIInChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
InChIKeyWWQCQWUBAOJWFN-CYBMUJFWSA-N
MW489.38 g/mol
LogP5.70
Rot. Bonds6

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine (PubChem CID 78320601) has the molecular formula C24H23Cl2FN4O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine
PubChem CID78320601
Molecular FormulaC24H23Cl2FN4O2
Molecular Weight489.38 g/mol
Exact Mass488.12
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cnc1C1=CCNCC1
InChIInChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
InChIKeyWWQCQWUBAOJWFN-CYBMUJFWSA-N
XLogP5.70
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.70
H-Bond Donors ≤ 52
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-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine (CID 78320601) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine is COc1cc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cnc1C1=CCNCC1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is WWQCQWUBAOJWFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 489.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 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-[5-methoxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78320601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).