(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone

C19H21F4N5O2 — CID 131682477

IUPAC(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone
SMILESO=C(C1=NOC2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1)N1CC(F)(C2CC2)C1
InChIInChI=1S/C19H21F4N5O2/c20-18(12-2-3-12)9-28(10-18)16(29)13-7-17(30-26-13)4-1-5-27(8-17)15-6-14(19(21,22)23)24-11-25-15/h6,11-12H,1-5,7-10H2
InChIKeySVYAEZYFZSOJFD-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.57
Rot. Bonds3

About (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone

(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone (PubChem CID 131682477) has the molecular formula C19H21F4N5O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone
PubChem CID131682477
Molecular FormulaC19H21F4N5O2
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC Name(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone
SMILESO=C(C1=NOC2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1)N1CC(F)(C2CC2)C1
InChIInChI=1S/C19H21F4N5O2/c20-18(12-2-3-12)9-28(10-18)16(29)13-7-17(30-26-13)4-1-5-27(8-17)15-6-14(19(21,22)23)24-11-25-15/h6,11-12H,1-5,7-10H2
InChIKeySVYAEZYFZSOJFD-UHFFFAOYSA-N
XLogP2.57
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone?
The IUPAC name of (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone (CID 131682477) is (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone?
The canonical SMILES for (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone is O=C(C1=NOC2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1)N1CC(F)(C2CC2)C1.
What is the InChIKey of (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone?
The InChIKey is SVYAEZYFZSOJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2/c20-18(12-2-3-12)9-28(10-18)16(29)13-7-17(30-26-13)4-1-5-27(8-17)15-6-14(19(21,22)23)24-11-25-15/h6,11-12H,1-5,7-10H2.
What are the key properties of (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone?
(3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone has a molecular weight of 427.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-3-fluoroazetidin-1-yl)-[9-[6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl]methanone is sourced from PubChem (CID 131682477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).