N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide

C21H21F3N4O2 — CID 67108498

IUPACN-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC2CC3(CCC2F)CCN(c2cc(F)cc(F)c2)C3=O)n1
InChIInChI=1S/C21H21F3N4O2/c1-12-25-6-3-17(26-12)19(29)27-18-11-21(4-2-16(18)24)5-7-28(20(21)30)15-9-13(22)8-14(23)10-15/h3,6,8-10,16,18H,2,4-5,7,11H2,1H3,(H,27,29)
InChIKeyCYSNYSPDNXJJID-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.11
Rot. Bonds3

About N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide

N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 67108498) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID67108498
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC2CC3(CCC2F)CCN(c2cc(F)cc(F)c2)C3=O)n1
InChIInChI=1S/C21H21F3N4O2/c1-12-25-6-3-17(26-12)19(29)27-18-11-21(4-2-16(18)24)5-7-28(20(21)30)15-9-13(22)8-14(23)10-15/h3,6,8-10,16,18H,2,4-5,7,11H2,1H3,(H,27,29)
InChIKeyCYSNYSPDNXJJID-UHFFFAOYSA-N
XLogP3.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide (CID 67108498) is N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide is Cc1nccc(C(=O)NC2CC3(CCC2F)CCN(c2cc(F)cc(F)c2)C3=O)n1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is CYSNYSPDNXJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-25-6-3-17(26-12)19(29)27-18-11-21(4-2-16(18)24)5-7-28(20(21)30)15-9-13(22)8-14(23)10-15/h3,6,8-10,16,18H,2,4-5,7,11H2,1H3,(H,27,29).
What are the key properties of N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide?
N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-8-fluoro-1-oxo-2-azaspiro[4.5]decan-7-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 67108498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).