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

C31H26F4N6O4 — CID 169490074

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

N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490074) has the molecular formula C31H26F4N6O4 and a molecular weight of 622.58 g/mol. Its IUPAC name is N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]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-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490074
• Molecular Formula: C31H26F4N6O4
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]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(Nc4ccc(C(F)F)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C31H26F4N6O4/c1-17(2)40-16-23(30(43)41(31(40)44)21-7-4-19(32)5-8-21)29(42)38-20-6-9-25(24(33)13-20)45-22-11-12-36-27(14-22)39-26-10-3-18(15-37-26)28(34)35/h3-15,17,23,28H,16H2,1-2H3,(H,38,42)(H,36,37,39)
• InChIKey: TUNCXTICBJRZJR-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[5-(difluoromethyl)-2-pyridinyl]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-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490074) is N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]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-[[5-(difluoromethyl)-2-pyridinyl]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-[[5-(difluoromethyl)-2-pyridinyl]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(Nc4ccc(C(F)F)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

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

The InChIKey is TUNCXTICBJRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O4/c1-17(2)40-16-23(30(43)41(31(40)44)21-7-4-19(32)5-8-21)29(42)38-20-6-9-25(24(33)13-20)45-22-11-12-36-27(14-22)39-26-10-3-18(15-37-26)28(34)35/h3-15,17,23,28H,16H2,1-2H3,(H,38,42)(H,36,37,39).

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

N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]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 622.58 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[[5-(difluoromethyl)-2-pyridinyl]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 169490074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).