4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid

C42H37Cl2N5O3 — CID 156692637

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)Nc4c(C(=O)O)ccc(-c5cncc(-c6ccnc(C(C)(C)C)c6)c5)c4Cl)cc3Cl)c2)ccn1
InChIInChI=1S/C42H37Cl2N5O3/c1-41(2,3)35-18-24(11-13-47-35)27-15-29(22-45-20-27)31-8-7-26(17-34(31)43)39(50)49-38-33(40(51)52)10-9-32(37(38)44)30-16-28(21-46-23-30)25-12-14-48-36(19-25)42(4,5)6/h7-23H,1-6H3,(H,49,50)(H,51,52)
InChIKeyGRRJHBFBLZHKHE-UHFFFAOYSA-N
MW730.70 g/mol
LogP10.79
Rot. Bonds7

About 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid

4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid (PubChem CID 156692637) has the molecular formula C42H37Cl2N5O3 and a molecular weight of 730.70 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid
PubChem CID156692637
Molecular FormulaC42H37Cl2N5O3
Molecular Weight730.70 g/mol
Exact Mass729.23
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)Nc4c(C(=O)O)ccc(-c5cncc(-c6ccnc(C(C)(C)C)c6)c5)c4Cl)cc3Cl)c2)ccn1
InChIInChI=1S/C42H37Cl2N5O3/c1-41(2,3)35-18-24(11-13-47-35)27-15-29(22-45-20-27)31-8-7-26(17-34(31)43)39(50)49-38-33(40(51)52)10-9-32(37(38)44)30-16-28(21-46-23-30)25-12-14-48-36(19-25)42(4,5)6/h7-23H,1-6H3,(H,49,50)(H,51,52)
InChIKeyGRRJHBFBLZHKHE-UHFFFAOYSA-N
XLogP10.79
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol
CID 161251858
2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
CID 158320630
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
CID 71307927
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;4-[3-(2-tert-butyl-4-pyridinyl)phenyl]-3-chloro-N-methylaniline;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloro-N-methylaniline;[4-[2-(2-tert-butyl-4-pyridinyl)-4-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[6-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 157049809
1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]ethanone;cyclohexanol;ethane;ethene;propane
CID 153330575
3-(2-chloro-4-methylphenyl)-5-[2-(2-methoxyethoxy)-4-pyridinyl]pyridine
CID 158031170
6-[(3,4-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 61317958
N-(2-tert-butyl-4-pyridinyl)pyridine-4-carboxamide
CID 110444823
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
N-(2-tert-butyl-4-pyridinyl)-2,4-dichlorobenzamide
CID 110443054

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid (CID 156692637) is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)Nc4c(C(=O)O)ccc(-c5cncc(-c6ccnc(C(C)(C)C)c6)c5)c4Cl)cc3Cl)c2)ccn1.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid?
The InChIKey is GRRJHBFBLZHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37Cl2N5O3/c1-41(2,3)35-18-24(11-13-47-35)27-15-29(22-45-20-27)31-8-7-26(17-34(31)43)39(50)49-38-33(40(51)52)10-9-32(37(38)44)30-16-28(21-46-23-30)25-12-14-48-36(19-25)42(4,5)6/h7-23H,1-6H3,(H,49,50)(H,51,52).
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid?
4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid has a molecular weight of 730.70 g/mol, XLogP of 10.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-2-[[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoyl]amino]-3-chlorobenzoic acid is sourced from PubChem (CID 156692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).