5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C22H20ClF2N5O2S — CID 134456615

IUPAC5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nccs1
InChIInChI=1S/C22H20ClF2N5O2S/c1-31-18-12(22-26-8-10-33-22)5-4-6-13(18)27-14-11-15(23)28-20-17(14)29-21(19(24)25)30(20)16-7-2-3-9-32-16/h4-6,8,10-11,16,19H,2-3,7,9H2,1H3,(H,27,28)
InChIKeyIZLATGQSZQUBQY-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.60
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456615) has the molecular formula C22H20ClF2N5O2S and a molecular weight of 491.95 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456615
Molecular FormulaC22H20ClF2N5O2S
Molecular Weight491.95 g/mol
Exact Mass491.10
IUPAC Name5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nccs1
InChIInChI=1S/C22H20ClF2N5O2S/c1-31-18-12(22-26-8-10-33-22)5-4-6-13(18)27-14-11-15(23)28-20-17(14)29-21(19(24)25)30(20)16-7-2-3-9-32-16/h4-6,8,10-11,16,19H,2-3,7,9H2,1H3,(H,27,28)
InChIKeyIZLATGQSZQUBQY-UHFFFAOYSA-N
XLogP6.60
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456615) is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nccs1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is IZLATGQSZQUBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2S/c1-31-18-12(22-26-8-10-33-22)5-4-6-13(18)27-14-11-15(23)28-20-17(14)29-21(19(24)25)30(20)16-7-2-3-9-32-16/h4-6,8,10-11,16,19H,2-3,7,9H2,1H3,(H,27,28).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 491.95 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).