4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide

C30H34F2N4O3 — CID 137376265

IUPAC4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3F)ccc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C30H34F2N4O3/c1-19-16-22(17-20(2)28(19)31)30(37)33-25-18-21(4-6-26(25)36-12-10-35(3)11-13-36)24-5-7-27(34-29(24)32)39-23-8-14-38-15-9-23/h4-7,16-18,23H,8-15H2,1-3H3,(H,33,37)
InChIKeySELRACPBIBUEEF-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.21
Rot. Bonds6

About 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide

4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide (PubChem CID 137376265) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide
PubChem CID137376265
Molecular FormulaC30H34F2N4O3
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3F)ccc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C30H34F2N4O3/c1-19-16-22(17-20(2)28(19)31)30(37)33-25-18-21(4-6-26(25)36-12-10-35(3)11-13-36)24-5-7-27(34-29(24)32)39-23-8-14-38-15-9-23/h4-7,16-18,23H,8-15H2,1-3H3,(H,33,37)
InChIKeySELRACPBIBUEEF-UHFFFAOYSA-N
XLogP5.21
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide (CID 137376265) is 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide is Cc1cc(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3F)ccc2N2CCN(C)CC2)cc(C)c1F.
What is the InChIKey of 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide?
The InChIKey is SELRACPBIBUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-19-16-22(17-20(2)28(19)31)30(37)33-25-18-21(4-6-26(25)36-12-10-35(3)11-13-36)24-5-7-27(34-29(24)32)39-23-8-14-38-15-9-23/h4-7,16-18,23H,8-15H2,1-3H3,(H,33,37).
What are the key properties of 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide?
4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide has a molecular weight of 536.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[2-fluoro-6-(oxan-4-yloxy)-3-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 137376265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).