2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O5 — CID 155850746

IUPAC2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2cccn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.2C2HF3O2/c1-19-10-14(11-20-7-3-5-15(20)12-19)16(21)18-9-13-4-2-6-17-8-13;2*3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3,(H,18,21);2*(H,6,7)
InChIKeyYPGRBHFTSBLHEN-UHFFFAOYSA-N
MW512.41 g/mol
LogP2.53
Rot. Bonds3

About 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850746) has the molecular formula C20H22F6N4O5 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850746
Molecular FormulaC20H22F6N4O5
Molecular Weight512.41 g/mol
Exact Mass512.15
IUPAC Name2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2cccn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.2C2HF3O2/c1-19-10-14(11-20-7-3-5-15(20)12-19)16(21)18-9-13-4-2-6-17-8-13;2*3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3,(H,18,21);2*(H,6,7)
InChIKeyYPGRBHFTSBLHEN-UHFFFAOYSA-N
XLogP2.53
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
CID 124781326
2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
CID 131649352
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155843544
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155829360
2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91919725
2-[5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155844147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155850746) is 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1Cc2cccn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YPGRBHFTSBLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2C2HF3O2/c1-19-10-14(11-20-7-3-5-15(20)12-19)16(21)18-9-13-4-2-6-17-8-13;2*3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3,(H,18,21);2*(H,6,7).
What are the key properties of 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 512.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).