[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F4N5O4 — CID 155833826

IUPAC[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O2.C2HF3O2/c18-13-9-19-15(20-10-13)21-14-8-17(25-11-14)4-3-7-23(12-17)16(24)22-5-1-2-6-22;3-2(4,5)1(6)7/h9-10,14H,1-8,11-12H2,(H,19,20,21);(H,6,7)
InChIKeyMQHMTGUKTVPLMW-UHFFFAOYSA-N
MW463.43 g/mol
LogP2.50
Rot. Bonds2

About [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833826) has the molecular formula C19H25F4N5O4 and a molecular weight of 463.43 g/mol. Its IUPAC name is [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155833826
Molecular FormulaC19H25F4N5O4
Molecular Weight463.43 g/mol
Exact Mass463.18
IUPAC Name[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O2.C2HF3O2/c18-13-9-19-15(20-10-13)21-14-8-17(25-11-14)4-3-7-23(12-17)16(24)22-5-1-2-6-22;3-2(4,5)1(6)7/h9-10,14H,1-8,11-12H2,(H,19,20,21);(H,6,7)
InChIKeyMQHMTGUKTVPLMW-UHFFFAOYSA-N
XLogP2.50
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
(2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760183
(2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760533
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371850
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371851
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371853

Frequently Asked Questions

What is the IUPAC name of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155833826) is [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MQHMTGUKTVPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2.C2HF3O2/c18-13-9-19-15(20-10-13)21-14-8-17(25-11-14)4-3-7-23(12-17)16(24)22-5-1-2-6-22;3-2(4,5)1(6)7/h9-10,14H,1-8,11-12H2,(H,19,20,21);(H,6,7).
What are the key properties of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.43 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).