2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane

C20H23ClF2N6O2 — CID 164549312

IUPAC2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane
SMILESCC.COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)(F)F)n3)n(CCO)c2cc1Cl
InChIInChI=1S/C18H17ClF2N6O2.C2H6/c1-18(20,21)17-24-16(25-26-17)15-14(9-7-22-23-8-9)10-5-13(29-2)11(19)6-12(10)27(15)3-4-28;1-2/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26);1-2H3
InChIKeyUAYDPZYAHKPIEU-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.61
Rot. Bonds6

About 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane

2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane (PubChem CID 164549312) has the molecular formula C20H23ClF2N6O2 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane.

Molecular Properties

Compound Name2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane
PubChem CID164549312
Molecular FormulaC20H23ClF2N6O2
Molecular Weight452.89 g/mol
Exact Mass452.15
IUPAC Name2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane
SMILESCC.COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)(F)F)n3)n(CCO)c2cc1Cl
InChIInChI=1S/C18H17ClF2N6O2.C2H6/c1-18(20,21)17-24-16(25-26-17)15-14(9-7-22-23-8-9)10-5-13(29-2)11(19)6-12(10)27(15)3-4-28;1-2/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26);1-2H3
InChIKeyUAYDPZYAHKPIEU-UHFFFAOYSA-N
XLogP4.61
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US20230391786, Example 152
CID 170795239
US20230391786, Example 342
CID 170795272
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane?
The IUPAC name of 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane (CID 164549312) is 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane.
What is the SMILES notation for 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane?
The canonical SMILES for 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane is CC.COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)(F)F)n3)n(CCO)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane?
The InChIKey is UAYDPZYAHKPIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N6O2.C2H6/c1-18(20,21)17-24-16(25-26-17)15-14(9-7-22-23-8-9)10-5-13(29-2)11(19)6-12(10)27(15)3-4-28;1-2/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26);1-2H3.
What are the key properties of 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane?
2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane has a molecular weight of 452.89 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethanol;ethane is sourced from PubChem (CID 164549312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).