N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide

C23H19F2N5O4 — CID 25195727

IUPACN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)c1ccno1
InChIInChI=1S/C23H19F2N5O4/c24-22(25)33-18-7-3-14(4-8-18)16-11-26-23(27-12-16)29-17-5-1-15(2-6-17)19(13-31)30-21(32)20-9-10-28-34-20/h1-12,19,22,31H,13H2,(H,30,32)(H,26,27,29)
InChIKeyVPHNWIUNCVJAHT-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.94
Rot. Bonds9

About N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide

N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide (PubChem CID 25195727) has the molecular formula C23H19F2N5O4 and a molecular weight of 467.43 g/mol. Its IUPAC name is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide
PubChem CID25195727
Molecular FormulaC23H19F2N5O4
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)c1ccno1
InChIInChI=1S/C23H19F2N5O4/c24-22(25)33-18-7-3-14(4-8-18)16-11-26-23(27-12-16)29-17-5-1-15(2-6-17)19(13-31)30-21(32)20-9-10-28-34-20/h1-12,19,22,31H,13H2,(H,30,32)(H,26,27,29)
InChIKeyVPHNWIUNCVJAHT-UHFFFAOYSA-N
XLogP3.94
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide (CID 25195727) is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide is O=C(NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)c1ccno1.
What is the InChIKey of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is VPHNWIUNCVJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4/c24-22(25)33-18-7-3-14(4-8-18)16-11-26-23(27-12-16)29-17-5-1-15(2-6-17)19(13-31)30-21(32)20-9-10-28-34-20/h1-12,19,22,31H,13H2,(H,30,32)(H,26,27,29).
What are the key properties of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide?
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 25195727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).