2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C20H16F4N4O2 — CID 169212134

IUPAC2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CC2(CC2(F)F)c2cc(C3(F)CC3)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C20H16F4N4O2/c21-12-6-25-17(26-7-12)27-15(29)8-28-10-18(9-20(18,23)24)14-5-11(19(22)3-4-19)1-2-13(14)16(28)30/h1-2,5-7H,3-4,8-10H2,(H,25,26,27,29)
InChIKeySYJIFIGFJAOVQU-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.95
Rot. Bonds4

About 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 169212134) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID169212134
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CC2(CC2(F)F)c2cc(C3(F)CC3)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C20H16F4N4O2/c21-12-6-25-17(26-7-12)27-15(29)8-28-10-18(9-20(18,23)24)14-5-11(19(22)3-4-19)1-2-13(14)16(28)30/h1-2,5-7H,3-4,8-10H2,(H,25,26,27,29)
InChIKeySYJIFIGFJAOVQU-UHFFFAOYSA-N
XLogP2.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 169212134) is 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(CN1CC2(CC2(F)F)c2cc(C3(F)CC3)ccc2C1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is SYJIFIGFJAOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-12-6-25-17(26-7-12)27-15(29)8-28-10-18(9-20(18,23)24)14-5-11(19(22)3-4-19)1-2-13(14)16(28)30/h1-2,5-7H,3-4,8-10H2,(H,25,26,27,29).
What are the key properties of 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 420.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 169212134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).