N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

C23H20F3N7O2 — CID 126505003

IUPACN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)F)CC5)on4)c(F)c3)cn2)c1
InChIInChI=1S/C23H20F3N7O2/c1-33-11-19(29-12-33)31-22-27-9-15(10-28-22)13-2-3-14(16(24)6-13)7-20(34)30-18-8-17(35-32-18)23(4-5-23)21(25)26/h2-3,6,8-12,21H,4-5,7H2,1H3,(H,27,28,31)(H,30,32,34)
InChIKeyKPKJFPIJELYLAG-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.23
Rot. Bonds8

About N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 126505003) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID126505003
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC NameN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)F)CC5)on4)c(F)c3)cn2)c1
InChIInChI=1S/C23H20F3N7O2/c1-33-11-19(29-12-33)31-22-27-9-15(10-28-22)13-2-3-14(16(24)6-13)7-20(34)30-18-8-17(35-32-18)23(4-5-23)21(25)26/h2-3,6,8-12,21H,4-5,7H2,1H3,(H,27,28,31)(H,30,32,34)
InChIKeyKPKJFPIJELYLAG-UHFFFAOYSA-N
XLogP4.23
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (CID 126505003) is N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is Cn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)F)CC5)on4)c(F)c3)cn2)c1.
What is the InChIKey of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is KPKJFPIJELYLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-33-11-19(29-12-33)31-22-27-9-15(10-28-22)13-2-3-14(16(24)6-13)7-20(34)30-18-8-17(35-32-18)23(4-5-23)21(25)26/h2-3,6,8-12,21H,4-5,7H2,1H3,(H,27,28,31)(H,30,32,34).
What are the key properties of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 483.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 126505003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).