N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C24H27F2N3O2 — CID 123953407

IUPACN-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCc1c(Oc2ccc(F)cc2F)cnc2[nH]cc(C(=O)NC(C)C3CCCCC3)c12
InChIInChI=1S/C24H27F2N3O2/c1-3-17-21(31-20-10-9-16(25)11-19(20)26)13-28-23-22(17)18(12-27-23)24(30)29-14(2)15-7-5-4-6-8-15/h9-15H,3-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYVBRPNUMKQUUAL-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.89
Rot. Bonds6

About N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 123953407) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID123953407
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCc1c(Oc2ccc(F)cc2F)cnc2[nH]cc(C(=O)NC(C)C3CCCCC3)c12
InChIInChI=1S/C24H27F2N3O2/c1-3-17-21(31-20-10-9-16(25)11-19(20)26)13-28-23-22(17)18(12-27-23)24(30)29-14(2)15-7-5-4-6-8-15/h9-15H,3-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYVBRPNUMKQUUAL-UHFFFAOYSA-N
XLogP5.89
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 123953407) is N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CCc1c(Oc2ccc(F)cc2F)cnc2[nH]cc(C(=O)NC(C)C3CCCCC3)c12.
What is the InChIKey of N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is YVBRPNUMKQUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-3-17-21(31-20-10-9-16(25)11-19(20)26)13-28-23-22(17)18(12-27-23)24(30)29-14(2)15-7-5-4-6-8-15/h9-15H,3-8H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-5-(2,4-difluorophenoxy)-4-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123953407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).