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

C19H24F4N4O4 — CID 155827440

IUPACN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(c1ncc(F)cn1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-16(20-10-13)22-6-3-17(4-7-22)5-8-24-11-14(17)21-15(23)12-1-2-12;3-2(4,5)1(6)7/h9-10,12,14H,1-8,11H2,(H,21,23);(H,6,7)
InChIKeySSHHZQYWLRMAOG-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.15
Rot. Bonds3

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

N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827440) has the molecular formula C19H24F4N4O4 and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827440
Molecular FormulaC19H24F4N4O4
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC NameN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(c1ncc(F)cn1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-16(20-10-13)22-6-3-17(4-7-22)5-8-24-11-14(17)21-15(23)12-1-2-12;3-2(4,5)1(6)7/h9-10,12,14H,1-8,11H2,(H,21,23);(H,6,7)
InChIKeySSHHZQYWLRMAOG-UHFFFAOYSA-N
XLogP2.15
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methoxyacetamide
CID 97486452
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methoxyacetamide
CID 97486453
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
N-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}oxane-4-carboxamide
CID 126854568
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide
CID 131642372
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methoxyacetamide
CID 131645803
2-cyclopropyl-N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide
CID 131653059
N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155823630
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571

Frequently Asked Questions

What is the IUPAC name of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 155827440) is N-[9-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COCCC12CCN(c1ncc(F)cn1)CC2)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSHHZQYWLRMAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-16(20-10-13)22-6-3-17(4-7-22)5-8-24-11-14(17)21-15(23)12-1-2-12;3-2(4,5)1(6)7/h9-10,12,14H,1-8,11H2,(H,21,23);(H,6,7).
What are the key properties of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).