N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155823630

IUPACN-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(c1ncccn1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-15(13-2-3-13)20-14-12-23-11-6-17(14)4-9-21(10-5-17)16-18-7-1-8-19-16;3-2(4,5)1(6)7/h1,7-8,13-14H,2-6,9-12H2,(H,20,22);(H,6,7)
InChIKeyHJYIYCUCLXHNKB-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.01
Rot. Bonds3

About N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823630) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155823630
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC NameN-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(c1ncccn1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-15(13-2-3-13)20-14-12-23-11-6-17(14)4-9-21(10-5-17)16-18-7-1-8-19-16;3-2(4,5)1(6)7/h1,7-8,13-14H,2-6,9-12H2,(H,20,22);(H,6,7)
InChIKeyHJYIYCUCLXHNKB-UHFFFAOYSA-N
XLogP2.01
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
Oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745075
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854186
2-cyclopropyl-N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide
CID 97483015
2-cyclopropyl-N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide
CID 97483017
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide
CID 97486698
N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide
CID 97486699

Frequently Asked Questions

What is the IUPAC name of N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 155823630) is N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COCCC12CCN(c1ncccn1)CC2)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HJYIYCUCLXHNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-15(13-2-3-13)20-14-12-23-11-6-17(14)4-9-21(10-5-17)16-18-7-1-8-19-16;3-2(4,5)1(6)7/h1,7-8,13-14H,2-6,9-12H2,(H,20,22);(H,6,7).
What are the key properties of N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).