6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile

C30H22F5N5 — CID 142295860

IUPAC6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C30H22F5N5/c31-15-6-17-20(11-37-28(17)22(33)8-15)25-19(10-36)27(21-12-38-29-18(21)7-16(32)9-23(29)34)40-30(26(25)35)39-24-5-13-1-3-14(24)4-2-13/h6-9,11-14,24,37-38H,1-5H2,(H,39,40)
InChIKeyILIDNXZYZSFVSI-UHFFFAOYSA-N
MW547.53 g/mol
LogP7.94
Rot. Bonds4

About 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile

6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile (PubChem CID 142295860) has the molecular formula C30H22F5N5 and a molecular weight of 547.53 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile
PubChem CID142295860
Molecular FormulaC30H22F5N5
Molecular Weight547.53 g/mol
Exact Mass547.18
IUPAC Name6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C30H22F5N5/c31-15-6-17-20(11-37-28(17)22(33)8-15)25-19(10-36)27(21-12-38-29-18(21)7-16(32)9-23(29)34)40-30(26(25)35)39-24-5-13-1-3-14(24)4-2-13/h6-9,11-14,24,37-38H,1-5H2,(H,39,40)
InChIKeyILIDNXZYZSFVSI-UHFFFAOYSA-N
XLogP7.94
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile (CID 142295860) is 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1c[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile?
The InChIKey is ILIDNXZYZSFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5N5/c31-15-6-17-20(11-37-28(17)22(33)8-15)25-19(10-36)27(21-12-38-29-18(21)7-16(32)9-23(29)34)40-30(26(25)35)39-24-5-13-1-3-14(24)4-2-13/h6-9,11-14,24,37-38H,1-5H2,(H,39,40).
What are the key properties of 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile?
6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile has a molecular weight of 547.53 g/mol, XLogP of 7.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 142295860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).