N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C29H25F4N7O4 — CID 169490098

About N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490098) has the molecular formula C29H25F4N7O4 and a molecular weight of 611.56 g/mol. Its IUPAC name is N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490098
• Molecular Formula: C29H25F4N7O4
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccn(C(F)F)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C29H25F4N7O4/c1-16(2)38-15-21(27(42)40(29(38)43)19-6-3-17(30)4-7-19)26(41)35-18-5-8-23(22(31)13-18)44-20-9-11-34-25(14-20)36-24-10-12-39(37-24)28(32)33/h3-14,16,21,28H,15H2,1-2H3,(H,35,41)(H,34,36,37)
• InChIKey: RAZRKMFMMJFAAL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490098) is N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccn(C(F)F)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is RAZRKMFMMJFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4/c1-16(2)38-15-21(27(42)40(29(38)43)19-6-3-17(30)4-7-19)26(41)35-18-5-8-23(22(31)13-18)44-20-9-11-34-25(14-20)36-24-10-12-39(37-24)28(32)33/h3-14,16,21,28H,15H2,1-2H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 611.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[[1-(difluoromethyl)pyrazol-3-yl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).