6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile

C21H14ClF3N6O — CID 164538845

IUPAC6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc(OCC(F)(F)F)nc2)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C21H14ClF3N6O/c22-17-6-14(7-18-16(17)3-4-27-18)30-19-8-13(5-15(9-26)31-19)29-12-1-2-20(28-10-12)32-11-21(23,24)25/h1-8,10,27H,11H2,(H2,29,30,31)
InChIKeyHPACYFGJTHJBBB-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.91
Rot. Bonds6

About 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile

6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile (PubChem CID 164538845) has the molecular formula C21H14ClF3N6O and a molecular weight of 458.83 g/mol. Its IUPAC name is 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile
PubChem CID164538845
Molecular FormulaC21H14ClF3N6O
Molecular Weight458.83 g/mol
Exact Mass458.09
IUPAC Name6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc(OCC(F)(F)F)nc2)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C21H14ClF3N6O/c22-17-6-14(7-18-16(17)3-4-27-18)30-19-8-13(5-15(9-26)31-19)29-12-1-2-20(28-10-12)32-11-21(23,24)25/h1-8,10,27H,11H2,(H2,29,30,31)
InChIKeyHPACYFGJTHJBBB-UHFFFAOYSA-N
XLogP5.91
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile (CID 164538845) is 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile is N#Cc1cc(Nc2ccc(OCC(F)(F)F)nc2)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1.
What is the InChIKey of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile?
The InChIKey is HPACYFGJTHJBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O/c22-17-6-14(7-18-16(17)3-4-27-18)30-19-8-13(5-15(9-26)31-19)29-12-1-2-20(28-10-12)32-11-21(23,24)25/h1-8,10,27H,11H2,(H2,29,30,31).
What are the key properties of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile?
6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile has a molecular weight of 458.83 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164538845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).