2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

C21H17F3N6 — CID 86282344

IUPAC2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(C2CC2)c(C(N)(c2nc3ncc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C21H17F3N6/c1-10-6-14(12-2-3-12)16(13-4-5-27-17(10)13)20(26,21(22,23)24)19-29-15-7-11(8-25)9-28-18(15)30-19/h4-7,9,12,27H,2-3,26H2,1H3,(H,28,29,30)
InChIKeyCEXZKNPZBJGBDS-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.26
Rot. Bonds3

About 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 86282344) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID86282344
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(C2CC2)c(C(N)(c2nc3ncc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C21H17F3N6/c1-10-6-14(12-2-3-12)16(13-4-5-27-17(10)13)20(26,21(22,23)24)19-29-15-7-11(8-25)9-28-18(15)30-19/h4-7,9,12,27H,2-3,26H2,1H3,(H,28,29,30)
InChIKeyCEXZKNPZBJGBDS-UHFFFAOYSA-N
XLogP4.26
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 86282344) is 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is Cc1cc(C2CC2)c(C(N)(c2nc3ncc(C#N)cc3[nH]2)C(F)(F)F)c2cc[nH]c12.
What is the InChIKey of 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is CEXZKNPZBJGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6/c1-10-6-14(12-2-3-12)16(13-4-5-27-17(10)13)20(26,21(22,23)24)19-29-15-7-11(8-25)9-28-18(15)30-19/h4-7,9,12,27H,2-3,26H2,1H3,(H,28,29,30).
What are the key properties of 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 86282344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).