N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155830367

IUPACN-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)21-13-15-5-3-6-18(25-15)7-12-23(14-18)16-19-8-4-9-20-16;3-2(4,5)1(6)7/h4,8-9,15H,1-3,5-7,10-14H2,(H,21,24);(H,6,7)/t15-,18+;/m0./s1
InChIKeyFDOLRDUOSJMRJJ-QVNYQEOOSA-N
MW459.47 g/mol
LogP2.43
Rot. Bonds3

About N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830367) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830367
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC NameN-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)21-13-15-5-3-6-18(25-15)7-12-23(14-18)16-19-8-4-9-20-16;3-2(4,5)1(6)7/h4,8-9,15H,1-3,5-7,10-14H2,(H,21,24);(H,6,7)/t15-,18+;/m0./s1
InChIKeyFDOLRDUOSJMRJJ-QVNYQEOOSA-N
XLogP2.43
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475510
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475851
N-[[(5S,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 124790191
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824974
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
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
(5R,7R)-N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155826329

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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155830367) is N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1)N1CCCC1.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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FDOLRDUOSJMRJJ-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)21-13-15-5-3-6-18(25-15)7-12-23(14-18)16-19-8-4-9-20-16;3-2(4,5)1(6)7/h4,8-9,15H,1-3,5-7,10-14H2,(H,21,24);(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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).