(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H20F3N5O5 — CID 155869307

IUPAC(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccn[nH]2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c23-16(20-11-2-1-7-18-10-11)15-4-3-13-14(25-15)6-9-22(13)17(24)12-5-8-19-21-12;3-2(4,5)1(6)7/h1-2,5,7-8,10,13-15H,3-4,6,9H2,(H,19,21)(H,20,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyZZWAMWXTLFHODE-RFMLDLTKSA-N
MW455.39 g/mol
LogP1.84
Rot. Bonds3

About (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155869307) has the molecular formula C19H20F3N5O5 and a molecular weight of 455.39 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155869307
Molecular FormulaC19H20F3N5O5
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccn[nH]2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c23-16(20-11-2-1-7-18-10-11)15-4-3-13-14(25-15)6-9-22(13)17(24)12-5-8-19-21-12;3-2(4,5)1(6)7/h1-2,5,7-8,10,13-15H,3-4,6,9H2,(H,19,21)(H,20,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyZZWAMWXTLFHODE-RFMLDLTKSA-N
XLogP1.84
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155837119
(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155866693
(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 98811031
(2S,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
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(2R,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824288
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461751
(3aS,5R,7aS)-1-[(5-methylfuran-2-yl)methyl]-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813078
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
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pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862021
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080847

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155869307) is (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccn[nH]2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZZWAMWXTLFHODE-RFMLDLTKSA-N. The full InChI is InChI=1S/C17H19N5O3.C2HF3O2/c23-16(20-11-2-1-7-18-10-11)15-4-3-13-14(25-15)6-9-22(13)17(24)12-5-8-19-21-12;3-2(4,5)1(6)7/h1-2,5,7-8,10,13-15H,3-4,6,9H2,(H,19,21)(H,20,23);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).