5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine

C21H20ClF3N8O2 — CID 134455871

IUPAC5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C21H20ClF3N8O2/c1-32-30-18(29-31-32)11-6-5-7-12(17(11)34-2)26-13-10-14(22)27-19-16(13)28-20(21(23,24)25)33(19)15-8-3-4-9-35-15/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyPBTJGBHPNOGLTF-UHFFFAOYSA-N
MW508.89 g/mol
LogP4.75
Rot. Bonds5

About 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455871) has the molecular formula C21H20ClF3N8O2 and a molecular weight of 508.89 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455871
Molecular FormulaC21H20ClF3N8O2
Molecular Weight508.89 g/mol
Exact Mass508.13
IUPAC Name5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C21H20ClF3N8O2/c1-32-30-18(29-31-32)11-6-5-7-12(17(11)34-2)26-13-10-14(22)27-19-16(13)28-20(21(23,24)25)33(19)15-8-3-4-9-35-15/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyPBTJGBHPNOGLTF-UHFFFAOYSA-N
XLogP4.75
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine (CID 134455871) is 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(C(F)(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is PBTJGBHPNOGLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8O2/c1-32-30-18(29-31-32)11-6-5-7-12(17(11)34-2)26-13-10-14(22)27-19-16(13)28-20(21(23,24)25)33(19)15-8-3-4-9-35-15/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,26,27).
What are the key properties of 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 508.89 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).