2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C15H19F3N4O4 — CID 154886904

IUPAC2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNc1ncccc1C(=O)N[C@H]1CCCCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-14-11-9(5-4-8-15-11)12(18)17-10-6-2-3-7-16-13(10)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15)(H,16,19)(H,17,18);(H,6,7)/t10-;/m0./s1
InChIKeyFTCOLDMGBZEVOQ-PPHPATTJSA-N
MW376.34 g/mol
LogP1.16
Rot. Bonds3

About 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886904) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886904
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNc1ncccc1C(=O)N[C@H]1CCCCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-14-11-9(5-4-8-15-11)12(18)17-10-6-2-3-7-16-13(10)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15)(H,16,19)(H,17,18);(H,6,7)/t10-;/m0./s1
InChIKeyFTCOLDMGBZEVOQ-PPHPATTJSA-N
XLogP1.16
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
2-(2-methoxyanilino)-N-[(3S)-2-oxopiperidin-3-yl]pyridine-3-carboxamide
CID 95048372
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
2-methyl-N-[(3S)-2-oxoazepan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 6930830
3-amino-N-(2-oxopiperidin-3-yl)pyridine-2-carboxamide
CID 113447702
2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-3-carboxamide
CID 62844798
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
6-(methylamino)-N-(2-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 62180415
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 55809513
N-cyclohexyl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 44761338
N-(2-cyclopentylethyl)-2-(methylamino)pyridine-3-carboxamide
CID 62180220
2-(ethylamino)-3-fluoro-N-(2-oxopiperidin-3-yl)benzamide
CID 62662588

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 154886904) is 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CNc1ncccc1C(=O)N[C@H]1CCCCNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FTCOLDMGBZEVOQ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18N4O2.C2HF3O2/c1-14-11-9(5-4-8-15-11)12(18)17-10-6-2-3-7-16-13(10)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15)(H,16,19)(H,17,18);(H,6,7)/t10-;/m0./s1.
What are the key properties of 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 376.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).