1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide

C22H33FN8O — CID 169052523

IUPAC1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)NC4CCN(C)CC4)nn3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C22H33FN8O/c1-14-11-30(12-15(2)29(14)4)21-9-17(23)20(10-18(21)24)31-13-19(26-27-31)22(32)25-16-5-7-28(3)8-6-16/h9-10,13-16H,5-8,11-12,24H2,1-4H3,(H,25,32)/t14-,15+
InChIKeyUALVSFSGKNDAFO-GASCZTMLSA-N
MW444.56 g/mol
LogP1.34
Rot. Bonds4

About 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide

1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide (PubChem CID 169052523) has the molecular formula C22H33FN8O and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
PubChem CID169052523
Molecular FormulaC22H33FN8O
Molecular Weight444.56 g/mol
Exact Mass444.28
IUPAC Name1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)NC4CCN(C)CC4)nn3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C22H33FN8O/c1-14-11-30(12-15(2)29(14)4)21-9-17(23)20(10-18(21)24)31-13-19(26-27-31)22(32)25-16-5-7-28(3)8-6-16/h9-10,13-16H,5-8,11-12,24H2,1-4H3,(H,25,32)/t14-,15+
InChIKeyUALVSFSGKNDAFO-GASCZTMLSA-N
XLogP1.34
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
CID 169052087
6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide
CID 169052524
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-1-(4-fluorophenyl)triazole-4-carboxamide
CID 95293281
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
4-amino-3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185966
(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209518
4-amino-1-methyl-N-(1-methylpiperidin-4-yl)pyrrole-2-carboxamide
CID 43643546
1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052175
1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052208
3,5-diamino-N-(1-methylpiperidin-4-yl)benzamide
CID 61094399
4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209263
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The IUPAC name of 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide (CID 169052523) is 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide is C[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)NC4CCN(C)CC4)nn3)cc2N)C[C@H](C)N1C.
What is the InChIKey of 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The InChIKey is UALVSFSGKNDAFO-GASCZTMLSA-N. The full InChI is InChI=1S/C22H33FN8O/c1-14-11-30(12-15(2)29(14)4)21-9-17(23)20(10-18(21)24)31-13-19(26-27-31)22(32)25-16-5-7-28(3)8-6-16/h9-10,13-16H,5-8,11-12,24H2,1-4H3,(H,25,32)/t14-,15+.
What are the key properties of 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 169052523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).