1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid

C97H124Cl4N12O10 — CID 160515772

IUPAC1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1.CC(C)CN(CC(C)C)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cc(Cl)cc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C26H32Cl2N2O3.C24H32ClN3O2.C24H31N5O2.C23H29ClN2O3/c1-17(2)16-30(22-6-10-33-11-7-22)24-5-4-18(26(25(31)32)8-3-9-26)12-23(24)29-21-14-19(27)13-20(28)15-21;1-16(2)14-28(15-17(3)4)21-8-6-18(24(23(29)30)10-5-11-24)12-20(21)27-22-9-7-19(25)13-26-22;1-16(2)14-29(15-17(3)4)22-20(28-21-7-6-18(11-25)12-26-21)10-19(13-27-22)24(23(30)31)8-5-9-24;1-16(2)15-26(20-9-11-29-12-10-20)22-8-3-17(14-23(27)28)13-21(22)25-19-6-4-18(24)5-7-19/h4-5,12-15,17,22,29H,3,6-11,16H2,1-2H3,(H,31,32);6-9,12-13,16-17H,5,10-11,14-15H2,1-4H3,(H,26,27)(H,29,30);6-7,10,12-13,16-17H,5,8-9,14-15H2,1-4H3,(H,26,28)(H,30,31);3-8,13,16,20,25H,9-12,14-15H2,1-2H3,(H,27,28)
InChIKeyQTQDTWNFPJTDLH-UHFFFAOYSA-N
MW1759.94 g/mol
LogP23.06
Rot. Bonds34

About 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 160515772) has the molecular formula C97H124Cl4N12O10 and a molecular weight of 1759.94 g/mol. Its IUPAC name is 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID160515772
Molecular FormulaC97H124Cl4N12O10
Molecular Weight1759.94 g/mol
Exact Mass1756.83
IUPAC Name1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1.CC(C)CN(CC(C)C)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cc(Cl)cc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C26H32Cl2N2O3.C24H32ClN3O2.C24H31N5O2.C23H29ClN2O3/c1-17(2)16-30(22-6-10-33-11-7-22)24-5-4-18(26(25(31)32)8-3-9-26)12-23(24)29-21-14-19(27)13-20(28)15-21;1-16(2)14-28(15-17(3)4)21-8-6-18(24(23(29)30)10-5-11-24)12-20(21)27-22-9-7-19(25)13-26-22;1-16(2)14-29(15-17(3)4)22-20(28-21-7-6-18(11-25)12-26-21)10-19(13-27-22)24(23(30)31)8-5-9-24;1-16(2)15-26(20-9-11-29-12-10-20)22-8-3-17(14-23(27)28)13-21(22)25-19-6-4-18(24)5-7-19/h4-5,12-15,17,22,29H,3,6-11,16H2,1-2H3,(H,31,32);6-9,12-13,16-17H,5,10-11,14-15H2,1-4H3,(H,26,27)(H,29,30);6-7,10,12-13,16-17H,5,8-9,14-15H2,1-4H3,(H,26,28)(H,30,31);3-8,13,16,20,25H,9-12,14-15H2,1-2H3,(H,27,28)
InChIKeyQTQDTWNFPJTDLH-UHFFFAOYSA-N
XLogP23.06
TPSA291.20 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.94
LogP ≤ 523.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid (CID 160515772) is 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1.CC(C)CN(CC(C)C)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cc(Cl)cc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is QTQDTWNFPJTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3.C24H32ClN3O2.C24H31N5O2.C23H29ClN2O3/c1-17(2)16-30(22-6-10-33-11-7-22)24-5-4-18(26(25(31)32)8-3-9-26)12-23(24)29-21-14-19(27)13-20(28)15-21;1-16(2)14-28(15-17(3)4)21-8-6-18(24(23(29)30)10-5-11-24)12-20(21)27-22-9-7-19(25)13-26-22;1-16(2)14-29(15-17(3)4)22-20(28-21-7-6-18(11-25)12-26-21)10-19(13-27-22)24(23(30)31)8-5-9-24;1-16(2)15-26(20-9-11-29-12-10-20)22-8-3-17(14-23(27)28)13-21(22)25-19-6-4-18(24)5-7-19/h4-5,12-15,17,22,29H,3,6-11,16H2,1-2H3,(H,31,32);6-9,12-13,16-17H,5,10-11,14-15H2,1-4H3,(H,26,27)(H,29,30);6-7,10,12-13,16-17H,5,8-9,14-15H2,1-4H3,(H,26,28)(H,30,31);3-8,13,16,20,25H,9-12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 1759.94 g/mol, XLogP of 23.06, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 160515772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).