(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid

C18H20F3N5O5 — CID 155846936

IUPAC(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)[C@H]1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c22-16(14-4-2-6-23-14)18-8-12-9-21-13(10-24-12)15(19-20-21)11-3-1-5-17-7-11;3-2(4,5)1(6)7/h1,3,5,7,12,14H,2,4,6,8-10H2,(H,18,22);(H,6,7)/t12?,14-;/m1./s1
InChIKeyHLRLZSLKTLWHJW-QQVJCTLCSA-N
MW443.38 g/mol
LogP1.17
Rot. Bonds4

About (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155846936) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155846936
Molecular FormulaC18H20F3N5O5
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC Name(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)[C@H]1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c22-16(14-4-2-6-23-14)18-8-12-9-21-13(10-24-12)15(19-20-21)11-3-1-5-17-7-11;3-2(4,5)1(6)7/h1,3,5,7,12,14H,2,4,6,8-10H2,(H,18,22);(H,6,7)/t12?,14-;/m1./s1
InChIKeyHLRLZSLKTLWHJW-QQVJCTLCSA-N
XLogP1.17
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide
CID 118743015
(2R)-N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxolane-2-carboxamide
CID 127023450
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118742813
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 118743014
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743587
N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-2-pyridin-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 118743937
1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745743
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746146
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746801
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746804
(2R)-N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023449
(2R)-N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]oxolane-2-carboxamide
CID 131661089

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155846936) is (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)[C@H]1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLRLZSLKTLWHJW-QQVJCTLCSA-N. The full InChI is InChI=1S/C16H19N5O3.C2HF3O2/c22-16(14-4-2-6-23-14)18-8-12-9-21-13(10-24-12)15(19-20-21)11-3-1-5-17-7-11;3-2(4,5)1(6)7/h1,3,5,7,12,14H,2,4,6,8-10H2,(H,18,22);(H,6,7)/t12?,14-;/m1./s1.
What are the key properties of (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).