1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

C21H24F3N5O2S — CID 71212600

IUPAC1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)13-27-14-6-8-15(9-7-14)28-19-17-10-11-29(20(17)26-12-18(19)25)32(30,31)16-4-2-1-3-5-16/h1-5,10-12,14-15,27H,6-9,13,25H2,(H,26,28)
InChIKeyPYHCYDUWDQWMRZ-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.73
Rot. Bonds6

About 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 71212600) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
PubChem CID71212600
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)13-27-14-6-8-15(9-7-14)28-19-17-10-11-29(20(17)26-12-18(19)25)32(30,31)16-4-2-1-3-5-16/h1-5,10-12,14-15,27H,6-9,13,25H2,(H,26,28)
InChIKeyPYHCYDUWDQWMRZ-UHFFFAOYSA-N
XLogP3.73
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The IUPAC name of 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (CID 71212600) is 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The canonical SMILES for 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The InChIKey is PYHCYDUWDQWMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c22-21(23,24)13-27-14-6-8-15(9-7-14)28-19-17-10-11-29(20(17)26-12-18(19)25)32(30,31)16-4-2-1-3-5-16/h1-5,10-12,14-15,27H,6-9,13,25H2,(H,26,28).
What are the key properties of 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 467.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 71212600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).