[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid

C19H19F2N5O4 — CID 174226005

IUPAC[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid
SMILESCOc1c(N)cc(COCc2cc(NC(=O)O)cc(F)c2F)cc1-c1ncn(C)n1
InChIInChI=1S/C19H19F2N5O4/c1-26-9-23-18(25-26)13-3-10(4-15(22)17(13)29-2)7-30-8-11-5-12(24-19(27)28)6-14(20)16(11)21/h3-6,9,24H,7-8,22H2,1-2H3,(H,27,28)
InChIKeyQXQQXLKJBZDWEW-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.16
Rot. Bonds7

About [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid

[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid (PubChem CID 174226005) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid
PubChem CID174226005
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid
SMILESCOc1c(N)cc(COCc2cc(NC(=O)O)cc(F)c2F)cc1-c1ncn(C)n1
InChIInChI=1S/C19H19F2N5O4/c1-26-9-23-18(25-26)13-3-10(4-15(22)17(13)29-2)7-30-8-11-5-12(24-19(27)28)6-14(20)16(11)21/h3-6,9,24H,7-8,22H2,1-2H3,(H,27,28)
InChIKeyQXQQXLKJBZDWEW-UHFFFAOYSA-N
XLogP3.16
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174225955
tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate
CID 171437472
ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
CID 171437165
4-amino-3-methoxy-N-(3,4,5-trifluorophenyl)benzamide
CID 104782866
2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 171436794
tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
CID 171437020
(4-fluoro-3,5-dimethylphenyl)carbamic acid
CID 175535904
3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid
CID 169256810
tert-butyl N-[5-(azetidin-1-yl)-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168873801
[3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-5-yl]carbamic acid
CID 123878971
1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone
CID 170206974
4-amino-3-ethyl-1-methyl-N-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
CID 66117392

Frequently Asked Questions

What is the IUPAC name of [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid?
The IUPAC name of [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid (CID 174226005) is [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid.
What is the SMILES notation for [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid?
The canonical SMILES for [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid is COc1c(N)cc(COCc2cc(NC(=O)O)cc(F)c2F)cc1-c1ncn(C)n1.
What is the InChIKey of [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid?
The InChIKey is QXQQXLKJBZDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-26-9-23-18(25-26)13-3-10(4-15(22)17(13)29-2)7-30-8-11-5-12(24-19(27)28)6-14(20)16(11)21/h3-6,9,24H,7-8,22H2,1-2H3,(H,27,28).
What are the key properties of [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid?
[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid has a molecular weight of 419.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid is sourced from PubChem (CID 174226005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).