pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155826081

IUPACpyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-4-9-22-23-11-14)24-10-6-18(13-24)5-1-3-15(26-18)12-21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-9,11,15H,1,3,5-6,10,12-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1
InChIKeyYHAJFOUSJKWIPF-KQKCUOLZSA-N
MW468.44 g/mol
LogP2.17
Rot. Bonds4

About pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826081) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155826081
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Namepyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-4-9-22-23-11-14)24-10-6-18(13-24)5-1-3-15(26-18)12-21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-9,11,15H,1,3,5-6,10,12-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1
InChIKeyYHAJFOUSJKWIPF-KQKCUOLZSA-N
XLogP2.17
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;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

Related Compounds

N-[[(3S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyridazine-4-carboxamide
CID 97460029
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023102
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide
CID 124246168
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide
CID 124780940
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide
CID 124780941
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824861
pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155826235
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829780
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840203
[3-[4-(Propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843244
(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843695
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844734

Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155826081) is pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.
What is the InChIKey of pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YHAJFOUSJKWIPF-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c25-16(14-4-9-22-23-11-14)24-10-6-18(13-24)5-1-3-15(26-18)12-21-17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-9,11,15H,1,3,5-6,10,12-13H2,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).