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

C23H22ClF2N5O2S — CID 134456041

IUPAC5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-c1nc(C)cs1
InChIInChI=1S/C23H22ClF2N5O2S/c1-12-11-34-23(27-12)13-6-5-7-14(19(13)32-2)28-15-10-16(24)29-21-18(15)30-22(20(25)26)31(21)17-8-3-4-9-33-17/h5-7,10-11,17,20H,3-4,8-9H2,1-2H3,(H,28,29)
InChIKeyBQZSWTYCFPZDNC-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.91
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456041) has the molecular formula C23H22ClF2N5O2S and a molecular weight of 505.98 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456041
Molecular FormulaC23H22ClF2N5O2S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Name5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-c1nc(C)cs1
InChIInChI=1S/C23H22ClF2N5O2S/c1-12-11-34-23(27-12)13-6-5-7-14(19(13)32-2)28-15-10-16(24)29-21-18(15)30-22(20(25)26)31(21)17-8-3-4-9-33-17/h5-7,10-11,17,20H,3-4,8-9H2,1-2H3,(H,28,29)
InChIKeyBQZSWTYCFPZDNC-UHFFFAOYSA-N
XLogP6.91
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.91
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-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456041) is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-(4-methyl-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-(4-methyl-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-c1nc(C)cs1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is BQZSWTYCFPZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2S/c1-12-11-34-23(27-12)13-6-5-7-14(19(13)32-2)28-15-10-16(24)29-21-18(15)30-22(20(25)26)31(21)17-8-3-4-9-33-17/h5-7,10-11,17,20H,3-4,8-9H2,1-2H3,(H,28,29).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 505.98 g/mol, XLogP of 6.91, 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-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).