2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C38H41F2N5O5 — CID 69496619

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(C(=O)N4CC(C)NC(C)C4)CC3)c2F)c1
InChIInChI=1S/C38H41F2N5O5/c1-22-10-11-30(38(47)48)31(16-22)50-36-33(40)34(44-14-12-26(13-15-44)37(46)45-20-23(2)42-24(3)21-45)32(39)35(43-36)49-29-9-5-8-28(18-29)27-7-4-6-25(17-27)19-41/h4-11,16-18,23-24,26,42H,12-15,19-21,41H2,1-3H3,(H,47,48)
InChIKeyAETSYOZJCNTMAK-UHFFFAOYSA-N
MW685.77 g/mol
LogP6.50
Rot. Bonds9

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496619) has the molecular formula C38H41F2N5O5 and a molecular weight of 685.77 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
PubChem CID69496619
Molecular FormulaC38H41F2N5O5
Molecular Weight685.77 g/mol
Exact Mass685.31
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(C(=O)N4CC(C)NC(C)C4)CC3)c2F)c1
InChIInChI=1S/C38H41F2N5O5/c1-22-10-11-30(38(47)48)31(16-22)50-36-33(40)34(44-14-12-26(13-15-44)37(46)45-20-23(2)42-24(3)21-45)32(39)35(43-36)49-29-9-5-8-28(18-29)27-7-4-6-25(17-27)19-41/h4-11,16-18,23-24,26,42H,12-15,19-21,41H2,1-3H3,(H,47,48)
InChIKeyAETSYOZJCNTMAK-UHFFFAOYSA-N
XLogP6.50
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496619) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(C(=O)N4CC(C)NC(C)C4)CC3)c2F)c1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is AETSYOZJCNTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O5/c1-22-10-11-30(38(47)48)31(16-22)50-36-33(40)34(44-14-12-26(13-15-44)37(46)45-20-23(2)42-24(3)21-45)32(39)35(43-36)49-29-9-5-8-28(18-29)27-7-4-6-25(17-27)19-41/h4-11,16-18,23-24,26,42H,12-15,19-21,41H2,1-3H3,(H,47,48).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 685.77 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[4-(3,5-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).