[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C27H31FN4O2 — CID 69463506

IUPAC[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4CF)c3)cc2)CC(C)N1
InChIInChI=1S/C27H31FN4O2/c1-17-15-32(16-18(2)31-17)27(33)21-10-8-20(9-11-21)23-12-25(26(29)30-14-23)34-19(3)24-7-5-4-6-22(24)13-28/h4-12,14,17-19,31H,13,15-16H2,1-3H3,(H2,29,30)
InChIKeyVJFUDBTXNUOLET-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.76
Rot. Bonds6

About [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 69463506) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID69463506
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4CF)c3)cc2)CC(C)N1
InChIInChI=1S/C27H31FN4O2/c1-17-15-32(16-18(2)31-17)27(33)21-10-8-20(9-11-21)23-12-25(26(29)30-14-23)34-19(3)24-7-5-4-6-22(24)13-28/h4-12,14,17-19,31H,13,15-16H2,1-3H3,(H2,29,30)
InChIKeyVJFUDBTXNUOLET-UHFFFAOYSA-N
XLogP4.76
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 69463506) is [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4CF)c3)cc2)CC(C)N1.
What is the InChIKey of [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is VJFUDBTXNUOLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17-15-32(16-18(2)31-17)27(33)21-10-8-20(9-11-21)23-12-25(26(29)30-14-23)34-19(3)24-7-5-4-6-22(24)13-28/h4-12,14,17-19,31H,13,15-16H2,1-3H3,(H2,29,30).
What are the key properties of [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 462.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 69463506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).