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

C35H35F2N7O6 — CID 169490149

IUPACN-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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(=O)NCC(C)(C)O)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C35H35F2N7O6/c1-20(2)43-18-26(33(47)44(34(43)48)24-9-6-22(36)7-10-24)32(46)41-23-8-11-28(27(37)15-23)50-25-13-14-38-30(16-25)42-29-12-5-21(17-39-29)31(45)40-19-35(3,4)49/h5-17,20,26,49H,18-19H2,1-4H3,(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyWLKREDBHKDJFCJ-UHFFFAOYSA-N
MW687.70 g/mol
LogP5.22
Rot. Bonds11

About N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490149) has the molecular formula C35H35F2N7O6 and a molecular weight of 687.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490149
Molecular FormulaC35H35F2N7O6
Molecular Weight687.70 g/mol
Exact Mass687.26
IUPAC NameN-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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(=O)NCC(C)(C)O)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C35H35F2N7O6/c1-20(2)43-18-26(33(47)44(34(43)48)24-9-6-22(36)7-10-24)32(46)41-23-8-11-28(27(37)15-23)50-25-13-14-38-30(16-25)42-29-12-5-21(17-39-29)31(45)40-19-35(3,4)49/h5-17,20,26,49H,18-19H2,1-4H3,(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyWLKREDBHKDJFCJ-UHFFFAOYSA-N
XLogP5.22
TPSA166.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490149) is N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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(=O)NCC(C)(C)O)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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 WLKREDBHKDJFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N7O6/c1-20(2)43-18-26(33(47)44(34(43)48)24-9-6-22(36)7-10-24)32(46)41-23-8-11-28(27(37)15-23)50-25-13-14-38-30(16-25)42-29-12-5-21(17-39-29)31(45)40-19-35(3,4)49/h5-17,20,26,49H,18-19H2,1-4H3,(H,40,45)(H,41,46)(H,38,39,42).
What are the key properties of N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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 687.70 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[2-[[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-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 169490149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).