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

C30H30Cl2FN5O — CID 175468478

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC=C[C@H](c1ccccc1)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIInChI=1S/C30H30Cl2FN5O/c1-3-26(20-7-5-4-6-8-20)37-13-11-23(12-14-37)38-18-22(17-36-38)21-15-27(30(34)35-16-21)39-19(2)28-24(31)9-10-25(33)29(28)32/h3-10,15-19,23,26H,1,11-14H2,2H3,(H2,34,35)/t19?,26-/m1/s1
InChIKeyDCRCAJWNGPCYJW-COTLDPOVSA-N
MW566.51 g/mol
LogP7.68
Rot. Bonds8

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 175468478) has the molecular formula C30H30Cl2FN5O and a molecular weight of 566.51 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID175468478
Molecular FormulaC30H30Cl2FN5O
Molecular Weight566.51 g/mol
Exact Mass565.18
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC=C[C@H](c1ccccc1)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIInChI=1S/C30H30Cl2FN5O/c1-3-26(20-7-5-4-6-8-20)37-13-11-23(12-14-37)38-18-22(17-36-38)21-15-27(30(34)35-16-21)39-19(2)28-24(31)9-10-25(33)29(28)32/h3-10,15-19,23,26H,1,11-14H2,2H3,(H2,34,35)/t19?,26-/m1/s1
InChIKeyDCRCAJWNGPCYJW-COTLDPOVSA-N
XLogP7.68
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 175468478) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is C=C[C@H](c1ccccc1)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is DCRCAJWNGPCYJW-COTLDPOVSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O/c1-3-26(20-7-5-4-6-8-20)37-13-11-23(12-14-37)38-18-22(17-36-38)21-15-27(30(34)35-16-21)39-19(2)28-24(31)9-10-25(33)29(28)32/h3-10,15-19,23,26H,1,11-14H2,2H3,(H2,34,35)/t19?,26-/m1/s1.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 566.51 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-[(1R)-1-phenylprop-2-enyl]piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 175468478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).