[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride

C22H22ClF3N4O2 — CID 110178248

IUPAC[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESNc1nc([NH2+]Cc2cccc(C(F)(F)F)c2)ccc1NC(=O)OCCc1ccccc1.[Cl-]
InChIInChI=1S/C22H21F3N4O2.ClH/c23-22(24,25)17-8-4-7-16(13-17)14-27-19-10-9-18(20(26)29-19)28-21(30)31-12-11-15-5-2-1-3-6-15;/h1-10,13H,11-12,14H2,(H,28,30)(H3,26,27,29);1H
InChIKeyGCGIUQOXAJERTL-UHFFFAOYSA-N
MW466.89 g/mol
LogP0.87
Rot. Bonds7

About [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride

[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride (PubChem CID 110178248) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Name[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
PubChem CID110178248
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESNc1nc([NH2+]Cc2cccc(C(F)(F)F)c2)ccc1NC(=O)OCCc1ccccc1.[Cl-]
InChIInChI=1S/C22H21F3N4O2.ClH/c23-22(24,25)17-8-4-7-16(13-17)14-27-19-10-9-18(20(26)29-19)28-21(30)31-12-11-15-5-2-1-3-6-15;/h1-10,13H,11-12,14H2,(H,28,30)(H3,26,27,29);1H
InChIKeyGCGIUQOXAJERTL-UHFFFAOYSA-N
XLogP0.87
TPSA93.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Flupirtine
CID 53276
Mivobulin
CID 182763
ethyl N-(5-amino-2-ethyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 485173
CI 980
CID 100669
Ethyl [(2r)-5-Amino-2-Methyl-3-Phenyl-1,2-Dihydropyrido[3,4-B]pyrazin-7-Yl]carbamate
CID 460505
ethyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 134196
Carbamic acid, (5-amino-1,2-dihydro-3-(4-(trifluoromethyl)phenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester
CID 150006
ethyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate;hydrochloride
CID 9950824
Carbamic acid, 5-amino-1,2-dihydro-3-phenylpyrido(3,4-b)pyrazin-7-yl-, ethyl ester
CID 54888
Carbamic acid, (5-amino-3-(4-fluorophenyl)-1,2-dihydropyrido(3,4-b)pyrazin-7-yl)-, ethyl ester
CID 100688
2-Pyridinecarbamic acid, 5,6-diamino-4-[(diphenylmethyl)amino]-, ethyl ester
CID 267741
benzyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 459874

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The IUPAC name of [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride (CID 110178248) is [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride.
What is the SMILES notation for [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The canonical SMILES for [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride is Nc1nc([NH2+]Cc2cccc(C(F)(F)F)c2)ccc1NC(=O)OCCc1ccccc1.[Cl-].
What is the InChIKey of [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The InChIKey is GCGIUQOXAJERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2.ClH/c23-22(24,25)17-8-4-7-16(13-17)14-27-19-10-9-18(20(26)29-19)28-21(30)31-12-11-15-5-2-1-3-6-15;/h1-10,13H,11-12,14H2,(H,28,30)(H3,26,27,29);1H.
What are the key properties of [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
[6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride has a molecular weight of 466.89 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 110178248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).