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

C30H24ClF3N6O4 — CID 169490067

IUPACN-[4-[[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ncc(Cl)cc4F)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C30H24ClF3N6O4/c1-16(2)39-15-22(29(42)40(30(39)43)20-6-3-18(32)4-7-20)28(41)37-19-5-8-25(23(33)12-19)44-21-9-10-35-26(13-21)38-27-24(34)11-17(31)14-36-27/h3-14,16,22H,15H2,1-2H3,(H,37,41)(H,35,36,38)
InChIKeyKRUCPDKRGZHRQG-UHFFFAOYSA-N
MW625.01 g/mol
LogP6.52
Rot. Bonds8

About N-[4-[[2-[(5-chloro-3-fluoro-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-chloro-3-fluoro-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 169490067) has the molecular formula C30H24ClF3N6O4 and a molecular weight of 625.01 g/mol. Its IUPAC name is N-[4-[[2-[(5-chloro-3-fluoro-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 NameN-[4-[[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490067
Molecular FormulaC30H24ClF3N6O4
Molecular Weight625.01 g/mol
Exact Mass624.15
IUPAC NameN-[4-[[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ncc(Cl)cc4F)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C30H24ClF3N6O4/c1-16(2)39-15-22(29(42)40(30(39)43)20-6-3-18(32)4-7-20)28(41)37-19-5-8-25(23(33)12-19)44-21-9-10-35-26(13-21)38-27-24(34)11-17(31)14-36-27/h3-14,16,22H,15H2,1-2H3,(H,37,41)(H,35,36,38)
InChIKeyKRUCPDKRGZHRQG-UHFFFAOYSA-N
XLogP6.52
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.01
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(5-chloro-3-fluoro-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-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490067) is N-[4-[[2-[(5-chloro-3-fluoro-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-chloro-3-fluoro-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-chloro-3-fluoro-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(Nc4ncc(Cl)cc4F)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-[[2-[(5-chloro-3-fluoro-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 KRUCPDKRGZHRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N6O4/c1-16(2)39-15-22(29(42)40(30(39)43)20-6-3-18(32)4-7-20)28(41)37-19-5-8-25(23(33)12-19)44-21-9-10-35-26(13-21)38-27-24(34)11-17(31)14-36-27/h3-14,16,22H,15H2,1-2H3,(H,37,41)(H,35,36,38).
What are the key properties of N-[4-[[2-[(5-chloro-3-fluoro-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-chloro-3-fluoro-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 625.01 g/mol, XLogP of 6.52, 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-3-fluoro-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 169490067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).