pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate

C21H19FN4O3 — CID 10834447

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H19FN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)
InChIKeyMIXOCOJVVUYECQ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.48
Rot. Bonds6

About pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 10834447) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID10834447
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H19FN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)
InChIKeyMIXOCOJVVUYECQ-UHFFFAOYSA-N
XLogP3.48
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Entinostat
CID 4261
Tucidinostat
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S9947
CID 656730
(Pyridin-3-yl)methyl 4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)benzylcarbamate
CID 23648260
N-(2-amino-5-fluorophenyl)-4-{[3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide
CID 53394037
N-3-pyridinyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 893036
N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide
CID 10044793
N-(2-aminophenyl)-4-[[(6-methoxy-3-pyridinyl)amino]methyl]benzamide
CID 10450420
[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24894512
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester
CID 25155417
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-2-ylmethyl este
CID 25157971

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate (CID 10834447) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is MIXOCOJVVUYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 394.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10834447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).