[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H23F6N3O7 — CID 155824096

IUPAC[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.2C2HF3O2/c1-13-7-8-14(11-21-13)19(23)22-12-16(18-15(22)5-4-10-24-18)25-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-3,6-9,11,15-16,18H,4-5,10,12H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
InChIKeyUCJFWKMPNBXTQT-JQVFSJMQSA-N
MW567.44 g/mol
LogP3.50
Rot. Bonds3

About [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824096) has the molecular formula C23H23F6N3O7 and a molecular weight of 567.44 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824096
Molecular FormulaC23H23F6N3O7
Molecular Weight567.44 g/mol
Exact Mass567.14
IUPAC Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.2C2HF3O2/c1-13-7-8-14(11-21-13)19(23)22-12-16(18-15(22)5-4-10-24-18)25-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-3,6-9,11,15-16,18H,4-5,10,12H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
InChIKeyUCJFWKMPNBXTQT-JQVFSJMQSA-N
XLogP3.50
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(R)-(2-(2,2-difluoroethoxy)pyridin-3-yl)(2-((4-(2-hydroxypropan-2-yl)-5-methyloxazol-2-yl)methyl)piperidin-1-yl)methanone
CID 121378798
(R)-(2-((4-(2-hydroxypropan-2-yl)-5-methyloxazol-2-yl)methyl)piperidin-1-yl)(2-(2,2,2-trifluoroethoxy)pyridin-3-yl)methanone
CID 121378838
US10239838, Example 10
CID 121413981
US10239838, Example 9
CID 121427975
US11072585, Example 38
CID 122517044
US11072585, Example 47
CID 122536287
[5-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-pyridinyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone;hydrochloride
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[(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
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[2-(Phenoxymethyl)morpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
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[2-[(2-Methoxyphenoxy)methyl]morpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
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[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97365690
[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 97386281

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155824096) is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UCJFWKMPNBXTQT-JQVFSJMQSA-N. The full InChI is InChI=1S/C19H21N3O3.2C2HF3O2/c1-13-7-8-14(11-21-13)19(23)22-12-16(18-15(22)5-4-10-24-18)25-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-3,6-9,11,15-16,18H,4-5,10,12H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1.
What are the key properties of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).