1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C47H61F5N12O2 — CID 145091704

About 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145091704) has the molecular formula C47H61F5N12O2 and a molecular weight of 921.08 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 145091704
• Molecular Formula: C47H61F5N12O2
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.50
• IUPAC Name: 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: C/N=C(\Nc1cccc(-c2cnn(C)c2)c1F)C1=C(NCC2CC2)CCN(C(C)=O)C1.CC.CC.CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C)C1
• InChI: InChI=1S/C23H29FN6O.C20H20F4N6O.2C2H6/c1-15(31)30-10-9-20(26-11-16-7-8-16)19(14-30)23(25-2)28-21-6-4-5-18(22(21)24)17-12-27-29(3)13-17;1-11(31)30-7-6-17-14(10-30)19(27-29(17)3)25-16-5-4-12(8-15(16)21)13-9-28(2)26-18(13)20(22,23)24;2*1-2/h4-6,12-13,16,26H,7-11,14H2,1-3H3,(H,25,28);4-5,8-9H,6-7,10H2,1-3H3,(H,25,27);2*1-2H3
• InChIKey: DSWLDAXDIOCJIG-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 142.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145091704) is 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C/N=C(\Nc1cccc(-c2cnn(C)c2)c1F)C1=C(NCC2CC2)CCN(C(C)=O)C1.CC.CC.CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C)C1.

What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is DSWLDAXDIOCJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O.C20H20F4N6O.2C2H6/c1-15(31)30-10-9-20(26-11-16-7-8-16)19(14-30)23(25-2)28-21-6-4-5-18(22(21)24)17-12-27-29(3)13-17;1-11(31)30-7-6-17-14(10-30)19(27-29(17)3)25-16-5-4-12(8-15(16)21)13-9-28(2)26-18(13)20(22,23)24;2*1-2/h4-6,12-13,16,26H,7-11,14H2,1-3H3,(H,25,28);4-5,8-9H,6-7,10H2,1-3H3,(H,25,27);2*1-2H3.

What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 921.08 g/mol, XLogP of 8.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-4-(cyclopropylmethylamino)-N-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-N'-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide;ethane;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).