N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

C25H30F9N5O7 — CID 155832319

IUPACN-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.3C2HF3O2/c1-2-24-13-16(11-22-24)12-23-14-19(15-23)17(7-10-25-19)6-9-21-18-5-3-4-8-20-18;3*3-2(4,5)1(6)7/h3-5,8,11,13,17H,2,6-7,9-10,12,14-15H2,1H3,(H,20,21);3*(H,6,7)
InChIKeySINMDPXATDIZBV-UHFFFAOYSA-N
MW683.53 g/mol
LogP4.29
Rot. Bonds7

About N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155832319) has the molecular formula C25H30F9N5O7 and a molecular weight of 683.53 g/mol. Its IUPAC name is N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155832319
Molecular FormulaC25H30F9N5O7
Molecular Weight683.53 g/mol
Exact Mass683.20
IUPAC NameN-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.3C2HF3O2/c1-2-24-13-16(11-22-24)12-23-14-19(15-23)17(7-10-25-19)6-9-21-18-5-3-4-8-20-18;3*3-2(4,5)1(6)7/h3-5,8,11,13,17H,2,6-7,9-10,12,14-15H2,1H3,(H,20,21);3*(H,6,7)
InChIKeySINMDPXATDIZBV-UHFFFAOYSA-N
XLogP4.29
TPSA167.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.53
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 117076736
8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118742615
7-[(1-Methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745564
1-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-3-[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]urea
CID 164642668
3-(1-Methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44159472
N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076718
3-fluoro-N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridin-2-amine
CID 134077968
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 154765632
6-[[9-[(1-Methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155824527
N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825346
Cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827815
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828916

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155832319) is N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SINMDPXATDIZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.3C2HF3O2/c1-2-24-13-16(11-22-24)12-23-14-19(15-23)17(7-10-25-19)6-9-21-18-5-3-4-8-20-18;3*3-2(4,5)1(6)7/h3-5,8,11,13,17H,2,6-7,9-10,12,14-15H2,1H3,(H,20,21);3*(H,6,7).
What are the key properties of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).