9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H24F7N5O5 — CID 118745751

IUPAC9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.2C2HF3O2/c19-15-11-21-17(22-12-15)24-7-4-18(5-8-24)14-23(9-10-25-18)13-16-3-1-2-6-20-16;2*3-2(4,5)1(6)7/h1-3,6,11-12H,4-5,7-10,13-14H2;2*(H,6,7)
InChIKeyQQRMFKLQYXSLSQ-UHFFFAOYSA-N
MW571.45 g/mol
LogP3.15
Rot. Bonds3

About 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745751) has the molecular formula C22H24F7N5O5 and a molecular weight of 571.45 g/mol. Its IUPAC name is 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745751
Molecular FormulaC22H24F7N5O5
Molecular Weight571.45 g/mol
Exact Mass571.17
IUPAC Name9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.2C2HF3O2/c19-15-11-21-17(22-12-15)24-7-4-18(5-8-24)14-23(9-10-25-18)13-16-3-1-2-6-20-16;2*3-2(4,5)1(6)7/h1-3,6,11-12H,4-5,7-10,13-14H2;2*(H,6,7)
InChIKeyQQRMFKLQYXSLSQ-UHFFFAOYSA-N
XLogP3.15
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745751) is 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QQRMFKLQYXSLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.2C2HF3O2/c19-15-11-21-17(22-12-15)24-7-4-18(5-8-24)14-23(9-10-25-18)13-16-3-1-2-6-20-16;2*3-2(4,5)1(6)7/h1-3,6,11-12H,4-5,7-10,13-14H2;2*(H,6,7).
What are the key properties of 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).