5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid

C30H23ClF2N2O5 — CID 58034911

IUPAC5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
SMILESCC1(CN(c2ccc(C(=O)c3ccc(Oc4ccccc4F)c(C(=O)O)c3)nc2)c2ccc(Cl)cc2F)COC1
InChIInChI=1S/C30H23ClF2N2O5/c1-30(16-39-17-30)15-35(25-10-7-19(31)13-23(25)33)20-8-9-24(34-14-20)28(36)18-6-11-26(21(12-18)29(37)38)40-27-5-3-2-4-22(27)32/h2-14H,15-17H2,1H3,(H,37,38)
InChIKeyKMSFCJBYFSKZBL-UHFFFAOYSA-N
MW564.97 g/mol
LogP6.91
Rot. Bonds9

About 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid

5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid (PubChem CID 58034911) has the molecular formula C30H23ClF2N2O5 and a molecular weight of 564.97 g/mol. Its IUPAC name is 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
PubChem CID58034911
Molecular FormulaC30H23ClF2N2O5
Molecular Weight564.97 g/mol
Exact Mass564.13
IUPAC Name5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
SMILESCC1(CN(c2ccc(C(=O)c3ccc(Oc4ccccc4F)c(C(=O)O)c3)nc2)c2ccc(Cl)cc2F)COC1
InChIInChI=1S/C30H23ClF2N2O5/c1-30(16-39-17-30)15-35(25-10-7-19(31)13-23(25)33)20-8-9-24(34-14-20)28(36)18-6-11-26(21(12-18)29(37)38)40-27-5-3-2-4-22(27)32/h2-14H,15-17H2,1H3,(H,37,38)
InChIKeyKMSFCJBYFSKZBL-UHFFFAOYSA-N
XLogP6.91
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.97
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid?
The IUPAC name of 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid (CID 58034911) is 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid is CC1(CN(c2ccc(C(=O)c3ccc(Oc4ccccc4F)c(C(=O)O)c3)nc2)c2ccc(Cl)cc2F)COC1.
What is the InChIKey of 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid?
The InChIKey is KMSFCJBYFSKZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O5/c1-30(16-39-17-30)15-35(25-10-7-19(31)13-23(25)33)20-8-9-24(34-14-20)28(36)18-6-11-26(21(12-18)29(37)38)40-27-5-3-2-4-22(27)32/h2-14H,15-17H2,1H3,(H,37,38).
What are the key properties of 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid?
5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid has a molecular weight of 564.97 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid is sourced from PubChem (CID 58034911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).