4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

C20H17ClF3N5 — CID 177179889

IUPAC4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CC5CC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C20H17ClF3N5/c21-17-12(5-25)6-26-18-15-3-11(7-28-8-13-4-14(9-28)27-13)1-2-16(15)29(19(17)18)10-20(22,23)24/h1-3,6,13-14,27H,4,7-10H2
InChIKeyXRFWNCRXVRPTFB-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.82
Rot. Bonds3

About 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 177179889) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
PubChem CID177179889
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC Name4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CC5CC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C20H17ClF3N5/c21-17-12(5-25)6-26-18-15-3-11(7-28-8-13-4-14(9-28)27-13)1-2-16(15)29(19(17)18)10-20(22,23)24/h1-3,6,13-14,27H,4,7-10H2
InChIKeyXRFWNCRXVRPTFB-UHFFFAOYSA-N
XLogP3.82
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (CID 177179889) is 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is N#Cc1cnc2c3cc(CN4CC5CC(C4)N5)ccc3n(CC(F)(F)F)c2c1Cl.
What is the InChIKey of 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is XRFWNCRXVRPTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c21-17-12(5-25)6-26-18-15-3-11(7-28-8-13-4-14(9-28)27-13)1-2-16(15)29(19(17)18)10-20(22,23)24/h1-3,6,13-14,27H,4,7-10H2.
What are the key properties of 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 419.84 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 177179889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).