3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid

C62H72FN13O7 — CID 159761284

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 159761284) has the molecular formula C62H72FN13O7 and a molecular weight of 1131.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid
• PubChem CID: 159761284
• Molecular Formula: C62H72FN13O7
• Molecular Weight: 1131.35 g/mol
• Exact Mass: 1130.57
• IUPAC Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid
• SMILES: CC1=CC(C)=C(CNC(=O)c2cc(-c3cnc(N4C[C@@H]5C[C@H]4CO5)nc3)cc(-c3c(C)cnn3C)c2C)C(=O)C1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cnn(C)c1-c1cc(-c2cnc(N3C[C@@H]4C[C@H]3CO4)nc2)cc(C(=O)O)c1C.[2H]CF
• InChI: InChI=1S/C31H34N6O3.C22H23N5O3.C8H12N2O.CH3F/c1-17-6-18(2)27(28(38)7-17)14-32-30(39)26-9-21(8-25(20(26)4)29-19(3)11-35-36(29)5)22-12-33-31(34-13-22)37-15-24-10-23(37)16-40-24;1-12-7-25-26(3)20(12)18-4-14(5-19(13(18)2)21(28)29)15-8-23-22(24-9-15)27-10-17-6-16(27)11-30-17;1-5-3-6(2)10-8(11)7(5)4-9;1-2/h6,8-9,11-13,23-24H,7,10,14-16H2,1-5H3,(H,32,39);4-5,7-9,16-17H,6,10-11H2,1-3H3,(H,28,29);3H,4,9H2,1-2H3,(H,10,11);1H3/t23-,24-;16-,17-;;/m00../s1/i;;;1D
• InChIKey: NEXMHXPOPKVEJD-CXVMIIDHSA-N
• XLogP: 7.98
• TPSA: 254.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.35
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?

The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid (CID 159761284) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid.

What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?

The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid is CC1=CC(C)=C(CNC(=O)c2cc(-c3cnc(N4C[C@@H]5C[C@H]4CO5)nc3)cc(-c3c(C)cnn3C)c2C)C(=O)C1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cnn(C)c1-c1cc(-c2cnc(N3C[C@@H]4C[C@H]3CO4)nc2)cc(C(=O)O)c1C.[2H]CF.

What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?

The InChIKey is NEXMHXPOPKVEJD-CXVMIIDHSA-N. The full InChI is InChI=1S/C31H34N6O3.C22H23N5O3.C8H12N2O.CH3F/c1-17-6-18(2)27(28(38)7-17)14-32-30(39)26-9-21(8-25(20(26)4)29-19(3)11-35-36(29)5)22-12-33-31(34-13-22)37-15-24-10-23(37)16-40-24;1-12-7-25-26(3)20(12)18-4-14(5-19(13(18)2)21(28)29)15-8-23-22(24-9-15)27-10-17-6-16(27)11-30-17;1-5-3-6(2)10-8(11)7(5)4-9;1-2/h6,8-9,11-13,23-24H,7,10,14-16H2,1-5H3,(H,32,39);4-5,7-9,16-17H,6,10-11H2,1-3H3,(H,28,29);3H,4,9H2,1-2H3,(H,10,11);1H3/t23-,24-;16-,17-;;/m00../s1/i;;;1D.

What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid?

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 1131.35 g/mol, XLogP of 7.98, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzamide;3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 159761284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).