methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C27H31F4N7O5 — CID 175137956

About methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175137956) has the molecular formula C27H31F4N7O5 and a molecular weight of 609.58 g/mol. Its IUPAC name is methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175137956
• Molecular Formula: C27H31F4N7O5
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.23
• IUPAC Name: methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1ccc(C)n(Cc2nc3c(F)cnc(CCC(F)(F)F)c3[nH]2)c1=O
• InChI: InChI=1S/C27H31F4N7O5/c1-15-9-10-19(33-24(40)18(34-26(42)43-4)7-5-6-8-21(39)37(2)3)25(41)38(15)14-20-35-22-16(28)13-32-17(23(22)36-20)11-12-27(29,30)31/h6,8-10,13,18H,5,7,11-12,14H2,1-4H3,(H,33,40)(H,34,42)(H,35,36)
• InChIKey: DIIIKYNCMDWFFG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175137956) is methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1ccc(C)n(Cc2nc3c(F)cnc(CCC(F)(F)F)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is DIIIKYNCMDWFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7O5/c1-15-9-10-19(33-24(40)18(34-26(42)43-4)7-5-6-8-21(39)37(2)3)25(41)38(15)14-20-35-22-16(28)13-32-17(23(22)36-20)11-12-27(29,30)31/h6,8-10,13,18H,5,7,11-12,14H2,1-4H3,(H,33,40)(H,34,42)(H,35,36).

What are the key properties of methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 609.58 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).