(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride

C20H28Cl2FN5O — CID 120641113

IUPAC(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)CCN1.Cl.Cl
InChIInChI=1S/C20H26FN5O.2ClH/c1-13-11-15(8-9-22-13)20(27)23-17-12-14(6-7-16(17)21)19-25-24-18-5-3-2-4-10-26(18)19;;/h6-7,12-13,15,22H,2-5,8-11H2,1H3,(H,23,27);2*1H/t13-,15-;;/m0../s1
InChIKeyIKFSJLMTQJVKPF-USQKXAEFSA-N
MW444.38 g/mol
LogP3.98
Rot. Bonds3

About (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride

(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 120641113) has the molecular formula C20H28Cl2FN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
PubChem CID120641113
Molecular FormulaC20H28Cl2FN5O
Molecular Weight444.38 g/mol
Exact Mass443.17
IUPAC Name(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)CCN1.Cl.Cl
InChIInChI=1S/C20H26FN5O.2ClH/c1-13-11-15(8-9-22-13)20(27)23-17-12-14(6-7-16(17)21)19-25-24-18-5-3-2-4-10-26(18)19;;/h6-7,12-13,15,22H,2-5,8-11H2,1H3,(H,23,27);2*1H/t13-,15-;;/m0../s1
InChIKeyIKFSJLMTQJVKPF-USQKXAEFSA-N
XLogP3.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119841733
1-(2,2-dimethylpropanoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 56573136
tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55549549
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870584
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride (CID 120641113) is (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride is C[C@H]1C[C@@H](C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)CCN1.Cl.Cl.
What is the InChIKey of (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is IKFSJLMTQJVKPF-USQKXAEFSA-N. The full InChI is InChI=1S/C20H26FN5O.2ClH/c1-13-11-15(8-9-22-13)20(27)23-17-12-14(6-7-16(17)21)19-25-24-18-5-3-2-4-10-26(18)19;;/h6-7,12-13,15,22H,2-5,8-11H2,1H3,(H,23,27);2*1H/t13-,15-;;/m0../s1.
What are the key properties of (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride?
(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 444.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120641113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).