4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

C21H19ClF3N5 — CID 177179899

IUPAC4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CC5CCC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C21H19ClF3N5/c22-18-13(6-26)7-27-19-16-5-12(8-29-9-14-2-3-15(10-29)28-14)1-4-17(16)30(20(18)19)11-21(23,24)25/h1,4-5,7,14-15,28H,2-3,8-11H2
InChIKeyGQGFETIZNPGVLX-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.21
Rot. Bonds3

About 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 177179899) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
PubChem CID177179899
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CC5CCC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C21H19ClF3N5/c22-18-13(6-26)7-27-19-16-5-12(8-29-9-14-2-3-15(10-29)28-14)1-4-17(16)30(20(18)19)11-21(23,24)25/h1,4-5,7,14-15,28H,2-3,8-11H2
InChIKeyGQGFETIZNPGVLX-UHFFFAOYSA-N
XLogP4.21
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (CID 177179899) is 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is N#Cc1cnc2c3cc(CN4CC5CCC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl.
What is the InChIKey of 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is GQGFETIZNPGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c22-18-13(6-26)7-27-19-16-5-12(8-29-9-14-2-3-15(10-29)28-14)1-4-17(16)30(20(18)19)11-21(23,24)25/h1,4-5,7,14-15,28H,2-3,8-11H2.
What are the key properties of 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 433.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 177179899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).