benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

C21H14ClF2N3O2 — CID 118940019

IUPACbenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESNc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11/h1-9,26H,10H2,(H2,25,27)
InChIKeyWNWPZIPVRMSQIH-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.10
Rot. Bonds4

About benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 118940019) has the molecular formula C21H14ClF2N3O2 and a molecular weight of 413.81 g/mol. Its IUPAC name is benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID118940019
Molecular FormulaC21H14ClF2N3O2
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Namebenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESNc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11/h1-9,26H,10H2,(H2,25,27)
InChIKeyWNWPZIPVRMSQIH-UHFFFAOYSA-N
XLogP5.10
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;ethane
CID 153350025
benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
CID 57412075
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
2-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]-2-phenylacetic acid
CID 175398622
[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
CID 88857410
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593
(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate
CID 118258665
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 90440347
methyl 4-amino-3-chloro-6-(2,3-difluoro-4-formylphenyl)-5-fluoropyridine-2-carboxylate
CID 90408725
4-amino-3-chloro-6-[4-(difluoromethoxy)-2-fluoro-3-phosphanylphenyl]-5-fluoropyridine-2-carboxylic acid
CID 137484719
methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate
CID 90440258

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (CID 118940019) is benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl.
What is the InChIKey of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is WNWPZIPVRMSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11/h1-9,26H,10H2,(H2,25,27).
What are the key properties of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 413.81 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 118940019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).