N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O6 — CID 118745658

IUPACN-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NCc1noc2c1CN(CCN1CCCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-12(20)16-10-14-13-11-19(7-4-15(13)21-17-14)9-8-18-5-2-3-6-18;2*3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,20);2*(H,6,7)
InChIKeyKVALNPPEQFYFJV-UHFFFAOYSA-N
MW520.43 g/mol
LogP2.03
Rot. Bonds5

About N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745658) has the molecular formula C19H26F6N4O6 and a molecular weight of 520.43 g/mol. Its IUPAC name is N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745658
Molecular FormulaC19H26F6N4O6
Molecular Weight520.43 g/mol
Exact Mass520.18
IUPAC NameN-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NCc1noc2c1CN(CCN1CCCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-12(20)16-10-14-13-11-19(7-4-15(13)21-17-14)9-8-18-5-2-3-6-18;2*3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,20);2*(H,6,7)
InChIKeyKVALNPPEQFYFJV-UHFFFAOYSA-N
XLogP2.03
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 118745658) is N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)NCc1noc2c1CN(CCN1CCCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVALNPPEQFYFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.2C2HF3O2/c1-12(20)16-10-14-13-11-19(7-4-15(13)21-17-14)9-8-18-5-2-3-6-18;2*3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,20);2*(H,6,7).
What are the key properties of N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).