5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine

C18H20ClFN6 — CID 155175865

IUPAC5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine
SMILESC/N=C1\Nc2c(cc(Cl)c(-n3cc([C@H]4CCCN4)nn3)c2F)C12CCC2
InChIInChI=1S/C18H20ClFN6/c1-21-17-18(5-3-6-18)10-8-11(19)16(14(20)15(10)23-17)26-9-13(24-25-26)12-4-2-7-22-12/h8-9,12,22H,2-7H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyQQUHGTGLZIYTHB-GFCCVEGCSA-N
MW374.85 g/mol
LogP3.36
Rot. Bonds2

About 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine

5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine (PubChem CID 155175865) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine.

Molecular Properties

Compound Name5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine
PubChem CID155175865
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine
SMILESC/N=C1\Nc2c(cc(Cl)c(-n3cc([C@H]4CCCN4)nn3)c2F)C12CCC2
InChIInChI=1S/C18H20ClFN6/c1-21-17-18(5-3-6-18)10-8-11(19)16(14(20)15(10)23-17)26-9-13(24-25-26)12-4-2-7-22-12/h8-9,12,22H,2-7H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyQQUHGTGLZIYTHB-GFCCVEGCSA-N
XLogP3.36
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine?
The IUPAC name of 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine (CID 155175865) is 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine.
What is the SMILES notation for 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine?
The canonical SMILES for 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine is C/N=C1\Nc2c(cc(Cl)c(-n3cc([C@H]4CCCN4)nn3)c2F)C12CCC2.
What is the InChIKey of 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine?
The InChIKey is QQUHGTGLZIYTHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClFN6/c1-21-17-18(5-3-6-18)10-8-11(19)16(14(20)15(10)23-17)26-9-13(24-25-26)12-4-2-7-22-12/h8-9,12,22H,2-7H2,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine?
5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine has a molecular weight of 374.85 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-N-methyl-6-[4-[(2R)-pyrrolidin-2-yl]triazol-1-yl]spiro[1H-indole-3,1'-cyclobutane]-2-imine is sourced from PubChem (CID 155175865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).