[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate

C20H15F2N7O2 — CID 174690631

IUPAC[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1)c1ccccc1
InChIInChI=1S/C20H15F2N7O2/c1-28(12-6-3-2-4-7-12)20(30)31-13-10-14(18(23)24-11-13)19-25-26-27-29(19)16-9-5-8-15(21)17(16)22/h2-11H,1H3,(H2,23,24)
InChIKeyXFTCMKWQPCSTQM-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.22
Rot. Bonds4

About [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate

[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate (PubChem CID 174690631) has the molecular formula C20H15F2N7O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate
PubChem CID174690631
Molecular FormulaC20H15F2N7O2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1)c1ccccc1
InChIInChI=1S/C20H15F2N7O2/c1-28(12-6-3-2-4-7-12)20(30)31-13-10-14(18(23)24-11-13)19-25-26-27-29(19)16-9-5-8-15(21)17(16)22/h2-11H,1H3,(H2,23,24)
InChIKeyXFTCMKWQPCSTQM-UHFFFAOYSA-N
XLogP3.22
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The IUPAC name of [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate (CID 174690631) is [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate is CN(C(=O)Oc1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1)c1ccccc1.
What is the InChIKey of [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The InChIKey is XFTCMKWQPCSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O2/c1-28(12-6-3-2-4-7-12)20(30)31-13-10-14(18(23)24-11-13)19-25-26-27-29(19)16-9-5-8-15(21)17(16)22/h2-11H,1H3,(H2,23,24).
What are the key properties of [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate has a molecular weight of 423.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 174690631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).