4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C20H24F3N5O5 — CID 118744334

IUPAC4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCOCC3(C2)CN(c2cnn(C)c2)C(=O)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O3.C2HF3O2/c1-14-4-3-5-16(20-14)22-6-7-25-13-18(11-22)12-23(17(24)10-26-18)15-8-19-21(2)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-13H2,1-2H3;(H,6,7)
InChIKeyLSNFBZLIJYFGEW-UHFFFAOYSA-N
MW471.44 g/mol
LogP1.40
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744334) has the molecular formula C20H24F3N5O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744334
Molecular FormulaC20H24F3N5O5
Molecular Weight471.44 g/mol
Exact Mass471.17
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCOCC3(C2)CN(c2cnn(C)c2)C(=O)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O3.C2HF3O2/c1-14-4-3-5-16(20-14)22-6-7-25-13-18(11-22)12-23(17(24)10-26-18)15-8-19-21(2)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-13H2,1-2H3;(H,6,7)
InChIKeyLSNFBZLIJYFGEW-UHFFFAOYSA-N
XLogP1.40
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97469192
8-(6-Methyl-2-pyridinyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740699
8-(6-Methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740701
4-(1-Methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118744335
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118744406
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118745183
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743202
4-(1-Methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743856
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744405
4-(3-Fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744808
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
8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745872

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 118744334) is 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(N2CCOCC3(C2)CN(c2cnn(C)c2)C(=O)CO3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is LSNFBZLIJYFGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.C2HF3O2/c1-14-4-3-5-16(20-14)22-6-7-25-13-18(11-22)12-23(17(24)10-26-18)15-8-19-21(2)9-15;3-2(4,5)1(6)7/h3-5,8-9H,6-7,10-13H2,1-2H3;(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.44 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).