2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine

C65H51ClF12N16O3 — CID 159598702

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]ncc2c1
InChIInChI=1S/2C22H17F4N5O.C14H10ClF4N3O.C7H7N3/c2*1-27-21(32)16-7-14(23)3-5-18(16)31-19-8-20(29-11-17(19)22(24,25)26)30-15-4-2-12-9-28-10-13(12)6-15;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;8-6-1-2-7-5(3-6)4-9-10-7/h2*2-8,10-11H,9H2,1H3,(H,27,32)(H2,29,30,31);2-6H,1H3,(H,20,23)(H,21,22);1-4H,8H2,(H,9,10)
InChIKeyMLEJGQKPUFHTCW-UHFFFAOYSA-N
MW1367.66 g/mol
LogP15.18
Rot. Bonds13

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine (PubChem CID 159598702) has the molecular formula C65H51ClF12N16O3 and a molecular weight of 1367.66 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine
PubChem CID159598702
Molecular FormulaC65H51ClF12N16O3
Molecular Weight1367.66 g/mol
Exact Mass1366.38
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]ncc2c1
InChIInChI=1S/2C22H17F4N5O.C14H10ClF4N3O.C7H7N3/c2*1-27-21(32)16-7-14(23)3-5-18(16)31-19-8-20(29-11-17(19)22(24,25)26)30-15-4-2-12-9-28-10-13(12)6-15;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;8-6-1-2-7-5(3-6)4-9-10-7/h2*2-8,10-11H,9H2,1H3,(H,27,32)(H2,29,30,31);2-6H,1H3,(H,20,23)(H,21,22);1-4H,8H2,(H,9,10)
InChIKeyMLEJGQKPUFHTCW-UHFFFAOYSA-N
XLogP15.18
TPSA265.54 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.66
LogP ≤ 515.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

8-({5-Chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53326096
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)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
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
5-amino-1,3-dihydroindol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
CID 158696731
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indazol-5-amine;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 158864127
2-amino-3-chloro-N-(3-isoquinolin-7-yl-4-methylphenyl)benzamide;1-(2,4-difluorophenyl)-3-(3-isoquinolin-7-yl-4-methylphenyl)urea;N-(3-isoquinolin-7-yl-4-methylphenyl)-1H-indole-5-carboxamide;N-[4-methyl-3-(3-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 158970579

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine (CID 159598702) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine is CNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3c(c2)C=NC3)ncc1C(F)(F)F.Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine?
The InChIKey is MLEJGQKPUFHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17F4N5O.C14H10ClF4N3O.C7H7N3/c2*1-27-21(32)16-7-14(23)3-5-18(16)31-19-8-20(29-11-17(19)22(24,25)26)30-15-4-2-12-9-28-10-13(12)6-15;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;8-6-1-2-7-5(3-6)4-9-10-7/h2*2-8,10-11H,9H2,1H3,(H,27,32)(H2,29,30,31);2-6H,1H3,(H,20,23)(H,21,22);1-4H,8H2,(H,9,10).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine has a molecular weight of 1367.66 g/mol, XLogP of 15.18, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(1H-isoindol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);1H-indazol-5-amine is sourced from PubChem (CID 159598702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).