[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C30H32Cl2FN3O2 — CID 24960390

IUPAC[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O2/c1-19-27(38-20(2)28-25(31)9-10-26(33)29(28)32)17-23(18-34-19)21-5-7-22(8-6-21)30(37)36-15-11-24(12-16-36)35-13-3-4-14-35/h5-10,17-18,20,24H,3-4,11-16H2,1-2H3
InChIKeyPIHFQUFZTBHBMG-UHFFFAOYSA-N
MW556.51 g/mol
LogP7.34
Rot. Bonds6

About [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 24960390) has the molecular formula C30H32Cl2FN3O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID24960390
Molecular FormulaC30H32Cl2FN3O2
Molecular Weight556.51 g/mol
Exact Mass555.19
IUPAC Name[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O2/c1-19-27(38-20(2)28-25(31)9-10-26(33)29(28)32)17-23(18-34-19)21-5-7-22(8-6-21)30(37)36-15-11-24(12-16-36)35-13-3-4-14-35/h5-10,17-18,20,24H,3-4,11-16H2,1-2H3
InChIKeyPIHFQUFZTBHBMG-UHFFFAOYSA-N
XLogP7.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)-
CID 656950
{4-[6-Amino-5-(2,6-dichloro-benzyloxy)-pyridin-3-yl]-phenyl)[(2R)-2-pyrrolidin-1-ylmethyl-pyrrolidin-1-yl]-methanone
CID 10392099
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 21110871
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 21110879
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 21110914
[4-[6-Amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 21111219
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576377
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576601
[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576602
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576603
Endo-8-(bis(2-chlorophenyl)methyl)-3-(5-methoxypyridin-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 76316936
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576378

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 24960390) is [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is PIHFQUFZTBHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O2/c1-19-27(38-20(2)28-25(31)9-10-26(33)29(28)32)17-23(18-34-19)21-5-7-22(8-6-21)30(37)36-15-11-24(12-16-36)35-13-3-4-14-35/h5-10,17-18,20,24H,3-4,11-16H2,1-2H3.
What are the key properties of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 556.51 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 24960390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).