[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C25H25ClF2N4O2 — CID 21111153

IUPAC[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)c2)CC(C)N1
InChIInChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-4-16(8-17)18-9-22(24(29)30-10-18)34-13-19-20(27)6-7-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30)
InChIKeyCQWJGEXEULXQQB-UHFFFAOYSA-N
MW486.95 g/mol
LogP4.66
Rot. Bonds5

About [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 21111153) has the molecular formula C25H25ClF2N4O2 and a molecular weight of 486.95 g/mol. Its IUPAC name is [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID21111153
Molecular FormulaC25H25ClF2N4O2
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)c2)CC(C)N1
InChIInChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-4-16(8-17)18-9-22(24(29)30-10-18)34-13-19-20(27)6-7-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30)
InChIKeyCQWJGEXEULXQQB-UHFFFAOYSA-N
XLogP4.66
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 21111153) is [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)c2)CC(C)N1.
What is the InChIKey of [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is CQWJGEXEULXQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-4-16(8-17)18-9-22(24(29)30-10-18)34-13-19-20(27)6-7-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30).
What are the key properties of [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 486.95 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).