3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide

C17H22F2N4O2 — CID 133135706

IUPAC3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCC1CCOC12CN(c1ncccn1)C2)C1CC(F)(F)C1
InChIInChI=1S/C17H22F2N4O2/c18-17(19)8-12(9-17)14(24)20-6-2-13-3-7-25-16(13)10-23(11-16)15-21-4-1-5-22-15/h1,4-5,12-13H,2-3,6-11H2,(H,20,24)
InChIKeyIZQUHVYFWPIVIO-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.62
Rot. Bonds5

About 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 133135706) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID133135706
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCC1CCOC12CN(c1ncccn1)C2)C1CC(F)(F)C1
InChIInChI=1S/C17H22F2N4O2/c18-17(19)8-12(9-17)14(24)20-6-2-13-3-7-25-16(13)10-23(11-16)15-21-4-1-5-22-15/h1,4-5,12-13H,2-3,6-11H2,(H,20,24)
InChIKeyIZQUHVYFWPIVIO-UHFFFAOYSA-N
XLogP1.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
N-[(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methyl]cyclobutanecarboxamide
CID 118740714
N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124229641
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 124229642
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 124231862
3,3-difluoro-N-[2-[(8R)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233879
3,3-difluoro-N-[2-[(8S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233880
(3,3-difluorocyclobutyl)-[(8R)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244496
(3,3-difluorocyclobutyl)-[(8S)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244497
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 125244010
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide
CID 131653399
(3,3-Difluorocyclobutyl)-(8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131655808

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide (CID 133135706) is 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide is O=C(NCCC1CCOC12CN(c1ncccn1)C2)C1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is IZQUHVYFWPIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c18-17(19)8-12(9-17)14(24)20-6-2-13-3-7-25-16(13)10-23(11-16)15-21-4-1-5-22-15/h1,4-5,12-13H,2-3,6-11H2,(H,20,24).
What are the key properties of 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 133135706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).