3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole

C23H23F3N6O2 — CID 162608392

IUPAC3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
SMILESCOCc1nnc(N2CC(n3cc(C(C)(F)F)c4cc(F)ccc43)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C23H23F3N6O2/c1-23(25,26)18-12-31(19-6-4-14(24)8-17(18)19)16-10-30(11-16)22-29-28-20(13-33-2)32(22)15-5-7-21(34-3)27-9-15/h4-9,12,16H,10-11,13H2,1-3H3
InChIKeyINAYBDRNEMHVTM-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.08
Rot. Bonds7

About 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole

3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole (PubChem CID 162608392) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
PubChem CID162608392
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
SMILESCOCc1nnc(N2CC(n3cc(C(C)(F)F)c4cc(F)ccc43)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C23H23F3N6O2/c1-23(25,26)18-12-31(19-6-4-14(24)8-17(18)19)16-10-30(11-16)22-29-28-20(13-33-2)32(22)15-5-7-21(34-3)27-9-15/h4-9,12,16H,10-11,13H2,1-3H3
InChIKeyINAYBDRNEMHVTM-UHFFFAOYSA-N
XLogP4.08
TPSA70.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole (CID 162608392) is 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole is COCc1nnc(N2CC(n3cc(C(C)(F)F)c4cc(F)ccc43)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole?
The InChIKey is INAYBDRNEMHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-23(25,26)18-12-31(19-6-4-14(24)8-17(18)19)16-10-30(11-16)22-29-28-20(13-33-2)32(22)15-5-7-21(34-3)27-9-15/h4-9,12,16H,10-11,13H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole?
3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole has a molecular weight of 472.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole is sourced from PubChem (CID 162608392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).