N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C16H19F2N5O2 — CID 131682594

IUPACN-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)C1=NOC2(CCCN(c3ccncn3)C2)C1
InChIInChI=1S/C16H19F2N5O2/c17-16(18)6-11(7-16)21-14(24)12-8-15(25-22-12)3-1-5-23(9-15)13-2-4-19-10-20-13/h2,4,10-11H,1,3,5-9H2,(H,21,24)
InChIKeyDQJBKLIQLXMVKH-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.51
Rot. Bonds3

About N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 131682594) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID131682594
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC NameN-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)C1=NOC2(CCCN(c3ccncn3)C2)C1
InChIInChI=1S/C16H19F2N5O2/c17-16(18)6-11(7-16)21-14(24)12-8-15(25-22-12)3-1-5-23(9-15)13-2-4-19-10-20-13/h2,4,10-11H,1,3,5-9H2,(H,21,24)
InChIKeyDQJBKLIQLXMVKH-UHFFFAOYSA-N
XLogP1.51
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 131682594) is N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NC1CC(F)(F)C1)C1=NOC2(CCCN(c3ccncn3)C2)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is DQJBKLIQLXMVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c17-16(18)6-11(7-16)21-14(24)12-8-15(25-22-12)3-1-5-23(9-15)13-2-4-19-10-20-13/h2,4,10-11H,1,3,5-9H2,(H,21,24).
What are the key properties of N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-9-pyrimidin-4-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 131682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).