1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155837509

IUPAC1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N[C@@H]2CCO[C@]3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-12-14(11-19-21)17(23)20-15-2-9-25-18(10-15)5-6-22(13-18)16-3-7-24-8-4-16;3-2(4,5)1(6)7/h11-12,15-16H,2-10,13H2,1H3,(H,20,23);(H,6,7)/t15-,18-;/m1./s1
InChIKeyQLNFOCHWHAOSGN-KQKCUOLZSA-N
MW462.47 g/mol
LogP1.59
Rot. Bonds3

About 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837509) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837509
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N[C@@H]2CCO[C@]3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-12-14(11-19-21)17(23)20-15-2-9-25-18(10-15)5-6-22(13-18)16-3-7-24-8-4-16;3-2(4,5)1(6)7/h11-12,15-16H,2-10,13H2,1H3,(H,20,23);(H,6,7)/t15-,18-;/m1./s1
InChIKeyQLNFOCHWHAOSGN-KQKCUOLZSA-N
XLogP1.59
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
CID 97379086
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021544
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021742
N-[[(3S,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155826924
1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155828550
[1-(Cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830315
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833035
N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834996
N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155837619
N-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155838074
N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155840740
N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155842375

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155837509) is 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N[C@@H]2CCO[C@]3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QLNFOCHWHAOSGN-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-21-12-14(11-19-21)17(23)20-15-2-9-25-18(10-15)5-6-22(13-18)16-3-7-24-8-4-16;3-2(4,5)1(6)7/h11-12,15-16H,2-10,13H2,1H3,(H,20,23);(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).