[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H24F3N5O5 — CID 118742941

IUPAC[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOC2(COCCN(Cc3ccn[nH]3)C2)C1
InChIInChI=1S/C18H23N5O3.C2HF3O2/c24-17(16-3-1-2-5-19-16)23-8-10-26-18(13-23)12-22(7-9-25-14-18)11-15-4-6-20-21-15;3-2(4,5)1(6)7/h1-6H,7-14H2,(H,20,21);(H,6,7)
InChIKeyOHUYTPRIEZTSQS-UHFFFAOYSA-N
MW471.44 g/mol
LogP1.18
Rot. Bonds3

About [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742941) has the molecular formula C20H24F3N5O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742941
Molecular FormulaC20H24F3N5O5
Molecular Weight471.44 g/mol
Exact Mass471.17
IUPAC Name[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOC2(COCCN(Cc3ccn[nH]3)C2)C1
InChIInChI=1S/C18H23N5O3.C2HF3O2/c24-17(16-3-1-2-5-19-16)23-8-10-26-18(13-23)12-22(7-9-25-14-18)11-15-4-6-20-21-15;3-2(4,5)1(6)7/h1-6H,7-14H2,(H,20,21);(H,6,7)
InChIKeyOHUYTPRIEZTSQS-UHFFFAOYSA-N
XLogP1.18
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone
CID 97502692
[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 118742942
(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742587
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118745971
tert-butyl (6R)-3-[[(2R)-2,3-dihydroxypropyl]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 172122336
tert-butyl (6R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 172122338
N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110122157
N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110122158
5-fluoro-N-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 121531955
N-[[(6S)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 124961002
N-[[(6R)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 124961003

Frequently Asked Questions

What is the IUPAC name of [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742941) is [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOC2(COCCN(Cc3ccn[nH]3)C2)C1.
What is the InChIKey of [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OHUYTPRIEZTSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.C2HF3O2/c24-17(16-3-1-2-5-19-16)23-8-10-26-18(13-23)12-22(7-9-25-14-18)11-15-4-6-20-21-15;3-2(4,5)1(6)7/h1-6H,7-14H2,(H,20,21);(H,6,7).
What are the key properties of [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.44 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).