2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

C82H80ClF9N18O3 — CID 159227199

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESC.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]nc(C3=CCCCC3)c2c1
InChIInChI=1S/2C27H25F3N6O.C14H11ClF3N3O.C13H15N3.CH4/c2*1-31-26(37)19-4-2-3-5-22(19)36-23-13-24(33-15-21(23)27(28,29)30)35-18-7-6-17-14-34-25(20(17)12-18)16-8-10-32-11-9-16;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9;/h2*2-8,12-13,15,32H,9-11,14H2,1H3,(H,31,37)(H2,33,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-8H,1-3,5,14H2,(H,15,16);1H4
InChIKeyKSLBXKQZYSFCAZ-UHFFFAOYSA-N
MW1572.10 g/mol
LogP17.93
Rot. Bonds16

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (PubChem CID 159227199) has the molecular formula C82H80ClF9N18O3 and a molecular weight of 1572.10 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
PubChem CID159227199
Molecular FormulaC82H80ClF9N18O3
Molecular Weight1572.10 g/mol
Exact Mass1570.62
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESC.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]nc(C3=CCCCC3)c2c1
InChIInChI=1S/2C27H25F3N6O.C14H11ClF3N3O.C13H15N3.CH4/c2*1-31-26(37)19-4-2-3-5-22(19)36-23-13-24(33-15-21(23)27(28,29)30)35-18-7-6-17-14-34-25(20(17)12-18)16-8-10-32-11-9-16;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9;/h2*2-8,12-13,15,32H,9-11,14H2,1H3,(H,31,37)(H2,33,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-8H,1-3,5,14H2,(H,15,16);1H4
InChIKeyKSLBXKQZYSFCAZ-UHFFFAOYSA-N
XLogP17.93
TPSA289.60 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001572.10
LogP ≤ 517.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) with MolForge

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Related Compounds

US11673893, Example 60
CID 156136469
5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
CID 117075319
5-amino-2-[2-[(3-chloro-2-pyridinyl)amino]-4-fluorophenyl]-6-(5-methyl-1H-indazol-4-yl)pyrimidine-4-carboxamide
CID 177859379
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075706
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 66958299
5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 66958439
N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)pyridin-3-yl]pyridin-4-yl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387455
5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-2H-indazol-5-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 156153743
5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-2H-indazol-6-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 156153819
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
CID 157366940
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 157445331
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;methane
CID 157504167

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (CID 159227199) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]nc(C3=CCCCC3)c2c1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The InChIKey is KSLBXKQZYSFCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25F3N6O.C14H11ClF3N3O.C13H15N3.CH4/c2*1-31-26(37)19-4-2-3-5-22(19)36-23-13-24(33-15-21(23)27(28,29)30)35-18-7-6-17-14-34-25(20(17)12-18)16-8-10-32-11-9-16;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9;/h2*2-8,12-13,15,32H,9-11,14H2,1H3,(H,31,37)(H2,33,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-8H,1-3,5,14H2,(H,15,16);1H4.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) has a molecular weight of 1572.10 g/mol, XLogP of 17.93, 16 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-isoindol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is sourced from PubChem (CID 159227199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).