(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 155856649

IUPAC(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCCC2(CC(Nc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-3-6-17(22)18(24)23-10-4-7-19(14-23)11-16(13-25-19)21-15-5-2-8-20-12-15;3-2(4,5)1(6)7/h2-3,5-6,8-9,12,16,21H,4,7,10-11,13-14H2,1H3;(H,6,7)
InChIKeyMHGVPUSRZIGBDD-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.93
Rot. Bonds3

About (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155856649) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155856649
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCCC2(CC(Nc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-3-6-17(22)18(24)23-10-4-7-19(14-23)11-16(13-25-19)21-15-5-2-8-20-12-15;3-2(4,5)1(6)7/h2-3,5-6,8-9,12,16,21H,4,7,10-11,13-14H2,1H3;(H,6,7)
InChIKeyMHGVPUSRZIGBDD-UHFFFAOYSA-N
XLogP2.93
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-propan-2-yl-3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155856822
pyridin-3-yl-[(3S,5S)-3-(pyridin-3-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97394513
pyridin-3-yl-[(3S,5R)-3-(pyridin-3-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97394514
(1-methylpyrrol-2-yl)-[(3R,5S)-3-phenyl-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97395253
[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155857322
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97489467
N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155840866
(1-methylpyrrol-2-yl)-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131656576
[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97489170
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
(2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866870
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171688641

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155856649) is (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1CCCC2(CC(Nc3cccnc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MHGVPUSRZIGBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-3-6-17(22)18(24)23-10-4-7-19(14-23)11-16(13-25-19)21-15-5-2-8-20-12-15;3-2(4,5)1(6)7/h2-3,5-6,8-9,12,16,21H,4,7,10-11,13-14H2,1H3;(H,6,7).
What are the key properties of (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).