4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid

C30H28FN7O2 — CID 162468399

IUPAC4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid
SMILESCC(C)CN(Cc1ccccc1)c1cc(Nc2ccc(C(=O)O)cc2F)cc(-c2ccccc2-c2nn[nH]n2)n1
InChIInChI=1S/C30H28FN7O2/c1-19(2)17-38(18-20-8-4-3-5-9-20)28-16-22(32-26-13-12-21(30(39)40)14-25(26)31)15-27(33-28)23-10-6-7-11-24(23)29-34-36-37-35-29/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,39,40)(H,34,35,36,37)
InChIKeyKPJRSUSOWBJLEE-UHFFFAOYSA-N
MW537.60 g/mol
LogP6.17
Rot. Bonds10

About 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid

4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid (PubChem CID 162468399) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid
PubChem CID162468399
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC Name4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid
SMILESCC(C)CN(Cc1ccccc1)c1cc(Nc2ccc(C(=O)O)cc2F)cc(-c2ccccc2-c2nn[nH]n2)n1
InChIInChI=1S/C30H28FN7O2/c1-19(2)17-38(18-20-8-4-3-5-9-20)28-16-22(32-26-13-12-21(30(39)40)14-25(26)31)15-27(33-28)23-10-6-7-11-24(23)29-34-36-37-35-29/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,39,40)(H,34,35,36,37)
InChIKeyKPJRSUSOWBJLEE-UHFFFAOYSA-N
XLogP6.17
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine
CID 162468435
2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile
CID 162468448
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
CID 162468411
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 162468387
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162468420
5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide
CID 162468434
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-morpholin-4-ylacetamide
CID 162468447
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
N,N-dibenzyl-4-nitro-6-[2-(2H-tetrazol-5-yl)phenyl]pyridin-2-amine
CID 146310760
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
CID 162468454
3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid
CID 146310630

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid (CID 162468399) is 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid is CC(C)CN(Cc1ccccc1)c1cc(Nc2ccc(C(=O)O)cc2F)cc(-c2ccccc2-c2nn[nH]n2)n1.
What is the InChIKey of 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid?
The InChIKey is KPJRSUSOWBJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-19(2)17-38(18-20-8-4-3-5-9-20)28-16-22(32-26-13-12-21(30(39)40)14-25(26)31)15-27(33-28)23-10-6-7-11-24(23)29-34-36-37-35-29/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,39,40)(H,34,35,36,37).
What are the key properties of 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid?
4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid has a molecular weight of 537.60 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 162468399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).