N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H21F6N5O7 — CID 118746076

IUPACN-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.2C2HF3O2/c1-20(2)7-6-18-14(22)15-19-12-9-21(10-13(12)24-15)16(23)11-4-3-5-17-8-11;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22);2*(H,6,7)
InChIKeyAAFLNBDBGZVRSI-UHFFFAOYSA-N
MW557.40 g/mol
LogP1.78
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746076) has the molecular formula C20H21F6N5O7 and a molecular weight of 557.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746076
Molecular FormulaC20H21F6N5O7
Molecular Weight557.40 g/mol
Exact Mass557.13
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.2C2HF3O2/c1-20(2)7-6-18-14(22)15-19-12-9-21(10-13(12)24-15)16(23)11-4-3-5-17-8-11;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22);2*(H,6,7)
InChIKeyAAFLNBDBGZVRSI-UHFFFAOYSA-N
XLogP1.78
TPSA166.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746076) is N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AAFLNBDBGZVRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.2C2HF3O2/c1-20(2)7-6-18-14(22)15-19-12-9-21(10-13(12)24-15)16(23)11-4-3-5-17-8-11;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22);2*(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).