1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H20F3N3O3 — CID 25117108

IUPAC1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)c2c(n1Cc1ccccc1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O.C2HF3O2/c1-11-15(16(17)20)13-9-18-8-7-14(13)19(11)10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,18H,7-10H2,1H3,(H2,17,20);(H,6,7)
InChIKeyQAYUCZGUCMFTDN-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.22
Rot. Bonds3

About 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25117108) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25117108
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)c2c(n1Cc1ccccc1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O.C2HF3O2/c1-11-15(16(17)20)13-9-18-8-7-14(13)19(11)10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,18H,7-10H2,1H3,(H2,17,20);(H,6,7)
InChIKeyQAYUCZGUCMFTDN-UHFFFAOYSA-N
XLogP2.22
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25117108) is 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(C(N)=O)c2c(n1Cc1ccccc1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QAYUCZGUCMFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C2HF3O2/c1-11-15(16(17)20)13-9-18-8-7-14(13)19(11)10-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,18H,7-10H2,1H3,(H2,17,20);(H,6,7).
What are the key properties of 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 383.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25117108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).