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

C18H17ClF2N6O2 — CID 164549313

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
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)(F)F)n3)n(CCO)c2cc1Cl
InChIInChI=1S/C18H17ClF2N6O2/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/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyMXLLJCDICCKREP-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.58
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

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 (PubChem CID 164549313) has the molecular formula C18H17ClF2N6O2 and a molecular weight of 422.82 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.

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
PubChem CID164549313
Molecular FormulaC18H17ClF2N6O2
Molecular Weight422.82 g/mol
Exact Mass422.11
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
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)(F)F)n3)n(CCO)c2cc1Cl
InChIInChI=1S/C18H17ClF2N6O2/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/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyMXLLJCDICCKREP-UHFFFAOYSA-N
XLogP3.58
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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?
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 (CID 164549313) 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.
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?
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 is 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?
The InChIKey is MXLLJCDICCKREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N6O2/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/h5-8,28H,3-4H2,1-2H3,(H,22,23)(H,24,25,26).
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?
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 has a molecular weight of 422.82 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 164549313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).