2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine

C64H59Cl4F3N8O7 — CID 157247650

IUPAC2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine
SMILESC.C.CC(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cn2)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.CC(c1ccc(C(=O)O)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.Cc1ccc(N)nc1
InChIInChI=1S/C31H23Cl2F3N4O3.C25H20Cl2N2O4.C6H8N2.2CH4/c1-17(18-5-8-24(25(33)13-18)29(42)39-28-10-6-20(16-38-28)31(34,35)36)40-26(15-22-4-2-3-11-37-22)27(41)14-19-12-21(32)7-9-23(19)30(40)43;1-14(15-5-7-20(25(32)33)21(27)11-15)29-22(13-18-4-2-3-9-28-18)23(30)12-16-10-17(26)6-8-19(16)24(29)31;1-5-2-3-6(7)8-4-5;;/h2-13,16-17,26H,14-15H2,1H3,(H,38,39,42);2-11,14,22H,12-13H2,1H3,(H,32,33);2-4H,1H3,(H2,7,8);2*1H4/t17?,26-;14?,22-;;;/m11.../s1
InChIKeyAVYWVFBZWXYVNG-DZSSHCLSSA-N
MW1251.03 g/mol
LogP14.27
Rot. Bonds11

About 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine

2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine (PubChem CID 157247650) has the molecular formula C64H59Cl4F3N8O7 and a molecular weight of 1251.03 g/mol. Its IUPAC name is 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine.

Molecular Properties

Compound Name2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine
PubChem CID157247650
Molecular FormulaC64H59Cl4F3N8O7
Molecular Weight1251.03 g/mol
Exact Mass1248.32
IUPAC Name2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine
SMILESC.C.CC(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cn2)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.CC(c1ccc(C(=O)O)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.Cc1ccc(N)nc1
InChIInChI=1S/C31H23Cl2F3N4O3.C25H20Cl2N2O4.C6H8N2.2CH4/c1-17(18-5-8-24(25(33)13-18)29(42)39-28-10-6-20(16-38-28)31(34,35)36)40-26(15-22-4-2-3-11-37-22)27(41)14-19-12-21(32)7-9-23(19)30(40)43;1-14(15-5-7-20(25(32)33)21(27)11-15)29-22(13-18-4-2-3-9-28-18)23(30)12-16-10-17(26)6-8-19(16)24(29)31;1-5-2-3-6(7)8-4-5;;/h2-13,16-17,26H,14-15H2,1H3,(H,38,39,42);2-11,14,22H,12-13H2,1H3,(H,32,33);2-4H,1H3,(H2,7,8);2*1H4/t17?,26-;14?,22-;;;/m11.../s1
InChIKeyAVYWVFBZWXYVNG-DZSSHCLSSA-N
XLogP14.27
TPSA218.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.03
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine?
The IUPAC name of 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine (CID 157247650) is 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine.
What is the SMILES notation for 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine?
The canonical SMILES for 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine is C.C.CC(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cn2)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.CC(c1ccc(C(=O)O)c(Cl)c1)N1C(=O)c2ccc(Cl)cc2CC(=O)[C@H]1Cc1ccccn1.Cc1ccc(N)nc1.
What is the InChIKey of 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine?
The InChIKey is AVYWVFBZWXYVNG-DZSSHCLSSA-N. The full InChI is InChI=1S/C31H23Cl2F3N4O3.C25H20Cl2N2O4.C6H8N2.2CH4/c1-17(18-5-8-24(25(33)13-18)29(42)39-28-10-6-20(16-38-28)31(34,35)36)40-26(15-22-4-2-3-11-37-22)27(41)14-19-12-21(32)7-9-23(19)30(40)43;1-14(15-5-7-20(25(32)33)21(27)11-15)29-22(13-18-4-2-3-9-28-18)23(30)12-16-10-17(26)6-8-19(16)24(29)31;1-5-2-3-6(7)8-4-5;;/h2-13,16-17,26H,14-15H2,1H3,(H,38,39,42);2-11,14,22H,12-13H2,1H3,(H,32,33);2-4H,1H3,(H2,7,8);2*1H4/t17?,26-;14?,22-;;;/m11.../s1.
What are the key properties of 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine?
2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine has a molecular weight of 1251.03 g/mol, XLogP of 14.27, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]benzoic acid;2-chloro-4-[1-[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;methane;5-methylpyridin-2-amine is sourced from PubChem (CID 157247650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).