(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C19H19ClFN7O2 — CID 164549115

IUPAC(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCOc1cc2c(-n3ccnc3)c(-c3nc(N4CC[C@@H](O)C4)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H19ClFN7O2/c1-26-15-11(7-12(30-2)13(20)14(15)21)16(28-6-4-22-9-28)17(26)18-23-19(25-24-18)27-5-3-10(29)8-27/h4,6-7,9-10,29H,3,5,8H2,1-2H3,(H,23,24,25)/t10-/m1/s1
InChIKeyWCSDDVMWTUGAJS-SNVBAGLBSA-N
MW431.86 g/mol
LogP2.52
Rot. Bonds4

About (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 164549115) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID164549115
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Name(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCOc1cc2c(-n3ccnc3)c(-c3nc(N4CC[C@@H](O)C4)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H19ClFN7O2/c1-26-15-11(7-12(30-2)13(20)14(15)21)16(28-6-4-22-9-28)17(26)18-23-19(25-24-18)27-5-3-10(29)8-27/h4,6-7,9-10,29H,3,5,8H2,1-2H3,(H,23,24,25)/t10-/m1/s1
InChIKeyWCSDDVMWTUGAJS-SNVBAGLBSA-N
XLogP2.52
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

US20230391786, Example 152
CID 170795239
US12404261, Example 83a
CID 164549112
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 104
CID 164549123
US12404261, Example 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128
US12404261, Example 86
CID 164549131
US12404261, Example 75
CID 164549136

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 164549115) is (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol is COc1cc2c(-n3ccnc3)c(-c3nc(N4CC[C@@H](O)C4)n[nH]3)n(C)c2c(F)c1Cl.
What is the InChIKey of (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is WCSDDVMWTUGAJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c1-26-15-11(7-12(30-2)13(20)14(15)21)16(28-6-4-22-9-28)17(26)18-23-19(25-24-18)27-5-3-10(29)8-27/h4,6-7,9-10,29H,3,5,8H2,1-2H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 431.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 164549115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).