(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O6 — CID 171695968

IUPAC(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3C[C@H](C(=O)NCc4ccccn4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.2C2HF3O2/c1-23-11-14(9-22-23)12-24-7-5-15-8-17(26-18(15)13-24)19(25)21-10-16-4-2-3-6-20-16;2*3-2(4,5)1(6)7/h2-4,6,9,11,15,17-18H,5,7-8,10,12-13H2,1H3,(H,21,25);2*(H,6,7)/t15-,17+,18+;;/m0../s1
InChIKeyDUXZJZPKSPQCHE-AZVNSBTFSA-N
MW583.49 g/mol
LogP2.38
Rot. Bonds5

About (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695968) has the molecular formula C23H27F6N5O6 and a molecular weight of 583.49 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695968
Molecular FormulaC23H27F6N5O6
Molecular Weight583.49 g/mol
Exact Mass583.19
IUPAC Name(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3C[C@H](C(=O)NCc4ccccn4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.2C2HF3O2/c1-23-11-14(9-22-23)12-24-7-5-15-8-17(26-18(15)13-24)19(25)21-10-16-4-2-3-6-20-16;2*3-2(4,5)1(6)7/h2-4,6,9,11,15,17-18H,5,7-8,10,12-13H2,1H3,(H,21,25);2*(H,6,7)/t15-,17+,18+;;/m0../s1
InChIKeyDUXZJZPKSPQCHE-AZVNSBTFSA-N
XLogP2.38
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840341
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366745
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97408270
(2S,3aR,7aS)-N-(pyridin-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124781350
(2S,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833620
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155849637
(2S,3aR,7aR)-6-(oxan-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783187
(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)
CID 155845052
(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
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021654

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171695968) is (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@H]3C[C@H](C(=O)NCc4ccccn4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DUXZJZPKSPQCHE-AZVNSBTFSA-N. The full InChI is InChI=1S/C19H25N5O2.2C2HF3O2/c1-23-11-14(9-22-23)12-24-7-5-15-8-17(26-18(15)13-24)19(25)21-10-16-4-2-3-6-20-16;2*3-2(4,5)1(6)7/h2-4,6,9,11,15,17-18H,5,7-8,10,12-13H2,1H3,(H,21,25);2*(H,6,7)/t15-,17+,18+;;/m0../s1.
What are the key properties of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).