(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

C17H19F6N3O5 — CID 155831828

IUPAC(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1
InChIInChI=1S/C13H17N3O.2C2HF3O2/c17-13-5-4-12-11(15-13)6-8-16(12)9-10-3-1-2-7-14-10;2*3-2(4,5)1(6)7/h1-3,7,11-12H,4-6,8-9H2,(H,15,17);2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyMWSMPDOJPAZSKP-QBKBNCOFSA-N
MW459.34 g/mol
LogP2.20
Rot. Bonds2

About (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831828) has the molecular formula C17H19F6N3O5 and a molecular weight of 459.34 g/mol. Its IUPAC name is (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831828
Molecular FormulaC17H19F6N3O5
Molecular Weight459.34 g/mol
Exact Mass459.12
IUPAC Name(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1
InChIInChI=1S/C13H17N3O.2C2HF3O2/c17-13-5-4-12-11(15-13)6-8-16(12)9-10-3-1-2-7-14-10;2*3-2(4,5)1(6)7/h1-3,7,11-12H,4-6,8-9H2,(H,15,17);2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyMWSMPDOJPAZSKP-QBKBNCOFSA-N
XLogP2.20
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155845426
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862131
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171695652
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
(3aR,5R,7aR)-N-methyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171693351
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023553
(3aR,7aS)-1-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155841420
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127021853
(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837543

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155831828) is (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1.
What is the InChIKey of (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MWSMPDOJPAZSKP-QBKBNCOFSA-N. The full InChI is InChI=1S/C13H17N3O.2C2HF3O2/c17-13-5-4-12-11(15-13)6-8-16(12)9-10-3-1-2-7-14-10;2*3-2(4,5)1(6)7/h1-3,7,11-12H,4-6,8-9H2,(H,15,17);2*(H,6,7)/t11-,12+;;/m1../s1.
What are the key properties of (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 459.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).