1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine

C58H57ClF4N12O4S2 — CID 159157617

IUPAC1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine
SMILESCC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)ccn23)cnc1C(F)F.NCc1ccccn1
InChIInChI=1S/C29H28F2N6O2S.C23H21ClF2N4O2S.C6H8N2/c1-29(2,3)18-40(38,39)23-15-20(16-33-24(23)26(30)31)28-36-35-27(34-17-21-11-7-8-13-32-21)25-22(12-14-37(25)28)19-9-5-4-6-10-19;1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14;7-5-6-3-1-2-4-8-6/h4-16,26H,17-18H2,1-3H3,(H,34,35);4-12,21H,13H2,1-3H3;1-4H,5,7H2
InChIKeyKKBYZBBASPJBOH-UHFFFAOYSA-N
MW1161.75 g/mol
LogP12.63
Rot. Bonds14

About 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine

1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine (PubChem CID 159157617) has the molecular formula C58H57ClF4N12O4S2 and a molecular weight of 1161.75 g/mol. Its IUPAC name is 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine
PubChem CID159157617
Molecular FormulaC58H57ClF4N12O4S2
Molecular Weight1161.75 g/mol
Exact Mass1160.37
IUPAC Name1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine
SMILESCC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)ccn23)cnc1C(F)F.NCc1ccccn1
InChIInChI=1S/C29H28F2N6O2S.C23H21ClF2N4O2S.C6H8N2/c1-29(2,3)18-40(38,39)23-15-20(16-33-24(23)26(30)31)28-36-35-27(34-17-21-11-7-8-13-32-21)25-22(12-14-37(25)28)19-9-5-4-6-10-19;1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14;7-5-6-3-1-2-4-8-6/h4-16,26H,17-18H2,1-3H3,(H,34,35);4-12,21H,13H2,1-3H3;1-4H,5,7H2
InChIKeyKKBYZBBASPJBOH-UHFFFAOYSA-N
XLogP12.63
TPSA218.27 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.75
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine with MolForge

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Related Compounds

1,2-Bis[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87416629
5-(3-Bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 87536756
2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118123961
6-[5-(6-Chloropyridin-2-yl)-3-ethylsulfonylpyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290917
4-Methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline
CID 129100120
6-[8-(4-Chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 155738728
6-[8-(4-Chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 155738790
2-[3-Ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 157201847
N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 157916860
4-[5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-N-(3-fluorophenyl)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-1-amine;5-[1-(3-fluoroanilino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 157985310
2-[6-(4-Chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 159098847
3-Chloro-2-(3-ethylsulfonyl-6-pyridin-3-yl-2-pyridinyl)-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine;2-(3-ethylsulfonyl-6-pyridin-3-yl-2-pyridinyl)-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 160165705

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine?
The IUPAC name of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine (CID 159157617) is 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine.
What is the SMILES notation for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine?
The canonical SMILES for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine is CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)ccn23)cnc1C(F)F.NCc1ccccn1.
What is the InChIKey of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine?
The InChIKey is KKBYZBBASPJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2S.C23H21ClF2N4O2S.C6H8N2/c1-29(2,3)18-40(38,39)23-15-20(16-33-24(23)26(30)31)28-36-35-27(34-17-21-11-7-8-13-32-21)25-22(12-14-37(25)28)19-9-5-4-6-10-19;1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14;7-5-6-3-1-2-4-8-6/h4-16,26H,17-18H2,1-3H3,(H,34,35);4-12,21H,13H2,1-3H3;1-4H,5,7H2.
What are the key properties of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine?
1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine has a molecular weight of 1161.75 g/mol, XLogP of 12.63, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine;pyridin-2-ylmethanamine is sourced from PubChem (CID 159157617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).