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

C21H18ClF2N7 — CID 58180152

IUPAC3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cc(F)cc(F)c3Cl)c2)cc1
InChIInChI=1S/C21H18ClF2N7/c1-30(2)11-12-3-5-13(6-4-12)14-7-16(20(25)26-10-14)21-27-28-29-31(21)18-9-15(23)8-17(24)19(18)22/h3-10H,11H2,1-2H3,(H2,25,26)
InChIKeyRBDVSTPYRGASEL-UHFFFAOYSA-N
MW441.87 g/mol
LogP3.97
Rot. Bonds5

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

3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (PubChem CID 58180152) has the molecular formula C21H18ClF2N7 and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
PubChem CID58180152
Molecular FormulaC21H18ClF2N7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Name3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cc(F)cc(F)c3Cl)c2)cc1
InChIInChI=1S/C21H18ClF2N7/c1-30(2)11-12-3-5-13(6-4-12)14-7-16(20(25)26-10-14)21-27-28-29-31(21)18-9-15(23)8-17(24)19(18)22/h3-10H,11H2,1-2H3,(H2,25,26)
InChIKeyRBDVSTPYRGASEL-UHFFFAOYSA-N
XLogP3.97
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
CID 58180023
5-[4-[(dimethylamino)methyl]phenyl]-3-[1-(2,3,6-trifluorophenyl)tetrazol-5-yl]pyridin-2-amine
CID 58179700
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine
CID 58180183
3-[1-(2,3-difluorocyclohexa-2,4-dien-1-yl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine
CID 143548685
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine
CID 143549060
5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
CID 58180015
1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol
CID 66868230
3-[5-(2,3-difluorophenyl)tetrazol-1-yl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 58179893
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-5-pyridin-3-ylpyridin-2-amine
CID 58179748
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3-ethoxyphenyl)pyridin-2-amine
CID 58179668
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 58180024
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 58179742

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine (CID 58180152) is 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is CN(C)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cc(F)cc(F)c3Cl)c2)cc1.
What is the InChIKey of 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
The InChIKey is RBDVSTPYRGASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N7/c1-30(2)11-12-3-5-13(6-4-12)14-7-16(20(25)26-10-14)21-27-28-29-31(21)18-9-15(23)8-17(24)19(18)22/h3-10H,11H2,1-2H3,(H2,25,26).
What are the key properties of 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine?
3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine has a molecular weight of 441.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-3,5-difluorophenyl)tetrazol-5-yl]-5-[4-[(dimethylamino)methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 58180152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).