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

C21H20ClF2N7O2 — CID 134455573

IUPAC5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn[nH]1
InChIInChI=1S/C21H20ClF2N7O2/c1-32-17-11(19-25-10-26-30-19)5-4-6-12(17)27-13-9-14(22)28-20-16(13)29-21(18(23)24)31(20)15-7-2-3-8-33-15/h4-6,9-10,15,18H,2-3,7-8H2,1H3,(H,27,28)(H,25,26,30)
InChIKeyXGUGMTSFNQEAQI-UHFFFAOYSA-N
MW475.89 g/mol
LogP5.26
Rot. Bonds6

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

5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455573) has the molecular formula C21H20ClF2N7O2 and a molecular weight of 475.89 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455573
Molecular FormulaC21H20ClF2N7O2
Molecular Weight475.89 g/mol
Exact Mass475.13
IUPAC Name5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn[nH]1
InChIInChI=1S/C21H20ClF2N7O2/c1-32-17-11(19-25-10-26-30-19)5-4-6-12(17)27-13-9-14(22)28-20-16(13)29-21(18(23)24)31(20)15-7-2-3-8-33-15/h4-6,9-10,15,18H,2-3,7-8H2,1H3,(H,27,28)(H,25,26,30)
InChIKeyXGUGMTSFNQEAQI-UHFFFAOYSA-N
XLogP5.26
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 55.26
H-Bond Donors ≤ 52
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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455573) is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn[nH]1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is XGUGMTSFNQEAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O2/c1-32-17-11(19-25-10-26-30-19)5-4-6-12(17)27-13-9-14(22)28-20-16(13)29-21(18(23)24)31(20)15-7-2-3-8-33-15/h4-6,9-10,15,18H,2-3,7-8H2,1H3,(H,27,28)(H,25,26,30).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 475.89 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 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-(1H-1,2,4-triazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).