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

C34H33F2N7O5 — CID 169490151

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)NC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1
InChIInChI=1S/C34H33F2N7O5/c1-19(2)39-31(44)21-5-12-29(38-17-21)41-30-16-25(13-14-37-30)48-28-11-8-23(15-27(28)36)40-32(45)26-18-42(20(3)4)34(47)43(33(26)46)24-9-6-22(35)7-10-24/h5-17,19-20,26H,18H2,1-4H3,(H,39,44)(H,40,45)(H,37,38,41)
InChIKeyKJGYKHNOVWWIDA-UHFFFAOYSA-N
MW657.68 g/mol
LogP5.86
Rot. Bonds10

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

3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490151) has the molecular formula C34H33F2N7O5 and a molecular weight of 657.68 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490151
Molecular FormulaC34H33F2N7O5
Molecular Weight657.68 g/mol
Exact Mass657.25
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)NC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1
InChIInChI=1S/C34H33F2N7O5/c1-19(2)39-31(44)21-5-12-29(38-17-21)41-30-16-25(13-14-37-30)48-28-11-8-23(15-27(28)36)40-32(45)26-18-42(20(3)4)34(47)43(33(26)46)24-9-6-22(35)7-10-24/h5-17,19-20,26H,18H2,1-4H3,(H,39,44)(H,40,45)(H,37,38,41)
InChIKeyKJGYKHNOVWWIDA-UHFFFAOYSA-N
XLogP5.86
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490151) is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)NC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is KJGYKHNOVWWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N7O5/c1-19(2)39-31(44)21-5-12-29(38-17-21)41-30-16-25(13-14-37-30)48-28-11-8-23(15-27(28)36)40-32(45)26-18-42(20(3)4)34(47)43(33(26)46)24-9-6-22(35)7-10-24/h5-17,19-20,26H,18H2,1-4H3,(H,39,44)(H,40,45)(H,37,38,41).
What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 657.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[[5-(propan-2-ylcarbamoyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).