3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

C21H21F2N7 — CID 143548685

IUPAC3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3C3CC=CC(F)=C3F)c2)cc1
InChIInChI=1S/C21H21F2N7/c1-29(2)12-13-6-8-14(9-7-13)15-10-16(20(24)25-11-15)21-26-27-28-30(21)18-5-3-4-17(22)19(18)23/h3-4,6-11,18H,5,12H2,1-2H3,(H2,24,25)
InChIKeyMULHMIFXDIUFTL-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.70
Rot. Bonds5

About 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine

3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (PubChem CID 143548685) has the molecular formula C21H21F2N7 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
PubChem CID143548685
Molecular FormulaC21H21F2N7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3C3CC=CC(F)=C3F)c2)cc1
InChIInChI=1S/C21H21F2N7/c1-29(2)12-13-6-8-14(9-7-13)15-10-16(20(24)25-11-15)21-26-27-28-30(21)18-5-3-4-17(22)19(18)23/h3-4,6-11,18H,5,12H2,1-2H3,(H2,24,25)
InChIKeyMULHMIFXDIUFTL-UHFFFAOYSA-N
XLogP3.70
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (CID 143548685) is 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is CN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3C3CC=CC(F)=C3F)c2)cc1.
What is the InChIKey of 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The InChIKey is MULHMIFXDIUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7/c1-29(2)12-13-6-8-14(9-7-13)15-10-16(20(24)25-11-15)21-26-27-28-30(21)18-5-3-4-17(22)19(18)23/h3-4,6-11,18H,5,12H2,1-2H3,(H2,24,25).
What are the key properties of 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine has a molecular weight of 409.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 143548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).