N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N4O4S — CID 155837511

IUPACN-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-16(14-4-10-25-12-14)21-11-15-3-1-5-18(24-15)6-9-22(13-18)17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-8,10,12,15H,1,3,5-6,9,11,13H2,(H,21,23);(H,6,7)/t15-,18+;/m0./s1
InChIKeySJFHRKJPJWASES-QVNYQEOOSA-N
MW472.49 g/mol
LogP3.12
Rot. Bonds4

About N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837511) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837511
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC NameN-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-16(14-4-10-25-12-14)21-11-15-3-1-5-18(24-15)6-9-22(13-18)17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-8,10,12,15H,1,3,5-6,9,11,13H2,(H,21,23);(H,6,7)/t15-,18+;/m0./s1
InChIKeySJFHRKJPJWASES-QVNYQEOOSA-N
XLogP3.12
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(5S,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 124781029
N-[[(5R,7R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833747
N-[[(5R,7R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855697
N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852719
N-[[(5R,7R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 97476193
N-[[(5R,7S)-2-(pyridine-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837745
N-[[(5S,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide
CID 124803680
N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 155861602
N-[[(5R,7S)-2-(thiophene-3-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475132
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827685

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155837511) is N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SJFHRKJPJWASES-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c23-16(14-4-10-25-12-14)21-11-15-3-1-5-18(24-15)6-9-22(13-18)17-19-7-2-8-20-17;3-2(4,5)1(6)7/h2,4,7-8,10,12,15H,1,3,5-6,9,11,13H2,(H,21,23);(H,6,7)/t15-,18+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).