N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C36H35F5N8O6S — CID 169490191

IUPACN-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(F)(F)F)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C36H35F5N8O6S/c1-21(2)48-20-26(34(51)49(35(48)52)24-7-4-22(37)5-8-24)33(50)43-23-6-10-29(28(38)18-23)55-25-12-13-42-31(19-25)44-30-11-9-27(36(39,40)41)32(45-30)46-14-16-47(17-15-46)56(3,53)54/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,43,50)(H,42,44,45)
InChIKeyWHALBJPWFKBSGR-UHFFFAOYSA-N
MW802.78 g/mol
LogP5.82
Rot. Bonds10

About N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490191) has the molecular formula C36H35F5N8O6S and a molecular weight of 802.78 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490191
Molecular FormulaC36H35F5N8O6S
Molecular Weight802.78 g/mol
Exact Mass802.23
IUPAC NameN-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(F)(F)F)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C36H35F5N8O6S/c1-21(2)48-20-26(34(51)49(35(48)52)24-7-4-22(37)5-8-24)33(50)43-23-6-10-29(28(38)18-23)55-25-12-13-42-31(19-25)44-30-11-9-27(36(39,40)41)32(45-30)46-14-16-47(17-15-46)56(3,53)54/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,43,50)(H,42,44,45)
InChIKeyWHALBJPWFKBSGR-UHFFFAOYSA-N
XLogP5.82
TPSA157.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.78
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490191) is N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-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)F)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is WHALBJPWFKBSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F5N8O6S/c1-21(2)48-20-26(34(51)49(35(48)52)24-7-4-22(37)5-8-24)33(50)43-23-6-10-29(28(38)18-23)55-25-12-13-42-31(19-25)44-30-11-9-27(36(39,40)41)32(45-30)46-14-16-47(17-15-46)56(3,53)54/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,43,50)(H,42,44,45).
What are the key properties of N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 802.78 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[2-[[6-(4-methylsulfonylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).