6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C91H80BrCl3F21N23O11 — CID 163751598

IUPAC6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Cl)cccc1Nc1cc(Cc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)nc2c1C(=O)N(C)C2.COc1c(Cl)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.N#Cc1ccc(N)nc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C27H25ClF3N5O3.C15H13Cl2N3O2.2C11H12F3N3O.C7H4F3N3.2C7H5F3N2O2.C6H4BrF3N2/c1-35-14-21-22(26(35)38)20(34-19-7-5-6-18(28)23(19)39-2)13-16(32-21)12-15-8-9-17(24(33-15)27(29,30)31)25(37)36-10-3-4-11-36;1-20-7-11-13(15(20)21)10(6-12(17)19-11)18-9-5-3-4-8(16)14(9)22-2;2*12-11(13,14)9-7(3-4-8(15)16-9)10(18)17-5-1-2-6-17;8-7(9,10)6-4(3-11)1-2-5(12)13-6;2*8-7(9,10)5-3(6(13)14)1-2-4(11)12-5;7-3-1-2-4(11)12-5(3)6(8,9)10/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,32,34);3-6H,7H2,1-2H3,(H,18,19);2*3-4H,1-2,5-6H2,(H2,15,16);1-2H,(H2,12,13);2*1-2H,(H2,11,12)(H,13,14);1-2H,(H2,11,12)
InChIKeyLQLHJTQUUNRCCJ-UHFFFAOYSA-N
MW2257.01 g/mol
LogP19.64
Rot. Bonds13

About 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 163751598) has the molecular formula C91H80BrCl3F21N23O11 and a molecular weight of 2257.01 g/mol. Its IUPAC name is 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID163751598
Molecular FormulaC91H80BrCl3F21N23O11
Molecular Weight2257.01 g/mol
Exact Mass2253.43
IUPAC Name6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Cl)cccc1Nc1cc(Cc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)nc2c1C(=O)N(C)C2.COc1c(Cl)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.N#Cc1ccc(N)nc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C27H25ClF3N5O3.C15H13Cl2N3O2.2C11H12F3N3O.C7H4F3N3.2C7H5F3N2O2.C6H4BrF3N2/c1-35-14-21-22(26(35)38)20(34-19-7-5-6-18(28)23(19)39-2)13-16(32-21)12-15-8-9-17(24(33-15)27(29,30)31)25(37)36-10-3-4-11-36;1-20-7-11-13(15(20)21)10(6-12(17)19-11)18-9-5-3-4-8(16)14(9)22-2;2*12-11(13,14)9-7(3-4-8(15)16-9)10(18)17-5-1-2-6-17;8-7(9,10)6-4(3-11)1-2-5(12)13-6;2*8-7(9,10)5-3(6(13)14)1-2-4(11)12-5;7-3-1-2-4(11)12-5(3)6(8,9)10/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,32,34);3-6H,7H2,1-2H3,(H,18,19);2*3-4H,1-2,5-6H2,(H2,15,16);1-2H,(H2,12,13);2*1-2H,(H2,11,12)(H,13,14);1-2H,(H2,11,12)
InChIKeyLQLHJTQUUNRCCJ-UHFFFAOYSA-N
XLogP19.64
TPSA514.59 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002257.01
LogP ≤ 519.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 163751598) is 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1c(Cl)cccc1Nc1cc(Cc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)nc2c1C(=O)N(C)C2.COc1c(Cl)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.N#Cc1ccc(N)nc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)N2CCCC2)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1.Nc1ccc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LQLHJTQUUNRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3.C15H13Cl2N3O2.2C11H12F3N3O.C7H4F3N3.2C7H5F3N2O2.C6H4BrF3N2/c1-35-14-21-22(26(35)38)20(34-19-7-5-6-18(28)23(19)39-2)13-16(32-21)12-15-8-9-17(24(33-15)27(29,30)31)25(37)36-10-3-4-11-36;1-20-7-11-13(15(20)21)10(6-12(17)19-11)18-9-5-3-4-8(16)14(9)22-2;2*12-11(13,14)9-7(3-4-8(15)16-9)10(18)17-5-1-2-6-17;8-7(9,10)6-4(3-11)1-2-5(12)13-6;2*8-7(9,10)5-3(6(13)14)1-2-4(11)12-5;7-3-1-2-4(11)12-5(3)6(8,9)10/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,32,34);3-6H,7H2,1-2H3,(H,18,19);2*3-4H,1-2,5-6H2,(H2,15,16);1-2H,(H2,12,13);2*1-2H,(H2,11,12)(H,13,14);1-2H,(H2,11,12).
What are the key properties of 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 2257.01 g/mol, XLogP of 19.64, 13 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile;bis(6-amino-2-(trifluoromethyl)pyridine-3-carboxylic acid);bis([6-amino-2-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone);5-bromo-6-(trifluoromethyl)pyridin-2-amine;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-6-methyl-2-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 163751598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).