3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine

C20H21Cl2FN6O — CID 71664255

IUPAC3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine
SMILESC[C@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H21Cl2FN6O/c1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)/t11-/m0/s1
InChIKeyNMJLXRYSZZFMOZ-NSHDSACASA-N
MW451.33 g/mol
LogP4.43
Rot. Bonds5

About 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine

3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine (PubChem CID 71664255) has the molecular formula C20H21Cl2FN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine
PubChem CID71664255
Molecular FormulaC20H21Cl2FN6O
Molecular Weight451.33 g/mol
Exact Mass450.11
IUPAC Name3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine
SMILESC[C@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H21Cl2FN6O/c1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)/t11-/m0/s1
InChIKeyNMJLXRYSZZFMOZ-NSHDSACASA-N
XLogP4.43
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
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 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine (CID 71664255) is 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine is C[C@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?
The InChIKey is NMJLXRYSZZFMOZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H21Cl2FN6O/c1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?
3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine has a molecular weight of 451.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 71664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).