N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

C30H23ClF2N6O4 — CID 169490099

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

N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 169490099) has the molecular formula C30H23ClF2N6O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 169490099
• Molecular Formula: C30H23ClF2N6O4
• Molecular Weight: 605.00 g/mol
• Exact Mass: 604.14
• IUPAC Name: N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(Nc3ccc(Cl)cn3)c2)c(F)c1)C1CN(C2CC2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C30H23ClF2N6O4/c31-17-1-10-26(35-15-17)37-27-14-22(11-12-34-27)43-25-9-4-19(13-24(25)33)36-28(40)23-16-38(20-7-8-20)30(42)39(29(23)41)21-5-2-18(32)3-6-21/h1-6,9-15,20,23H,7-8,16H2,(H,36,40)(H,34,35,37)
• InChIKey: VWGVNELJKNDVPP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.00
LogP ≤ 5	6.13
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-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 169490099) is N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

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

The canonical SMILES for N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is O=C(Nc1ccc(Oc2ccnc(Nc3ccc(Cl)cn3)c2)c(F)c1)C1CN(C2CC2)C(=O)N(c2ccc(F)cc2)C1=O.

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

The InChIKey is VWGVNELJKNDVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N6O4/c31-17-1-10-26(35-15-17)37-27-14-22(11-12-34-27)43-25-9-4-19(13-24(25)33)36-28(40)23-16-38(20-7-8-20)30(42)39(29(23)41)21-5-2-18(32)3-6-21/h1-6,9-15,20,23H,7-8,16H2,(H,36,40)(H,34,35,37).

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

N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 605.00 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(5-chloro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-1-cyclopropyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).