N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

C23H22FN7O2S — CID 170733925

IUPACN-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ncc(C3=CCC(Cc4ccc(-c5nnc(C(C)F)o5)s4)=CNN3)cc12
InChIInChI=1S/C23H22FN7O2S/c1-12(24)22-30-31-23(33-22)20-6-4-16(34-20)7-14-3-5-18(29-27-9-14)15-8-17-19(28-13(2)32)11-26-21(17)25-10-15/h4-6,8-12,27,29H,3,7H2,1-2H3,(H,25,26)(H,28,32)
InChIKeyIFLLIOJCIXFGCW-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.63
Rot. Bonds6

About N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (PubChem CID 170733925) has the molecular formula C23H22FN7O2S and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
PubChem CID170733925
Molecular FormulaC23H22FN7O2S
Molecular Weight479.54 g/mol
Exact Mass479.15
IUPAC NameN-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ncc(C3=CCC(Cc4ccc(-c5nnc(C(C)F)o5)s4)=CNN3)cc12
InChIInChI=1S/C23H22FN7O2S/c1-12(24)22-30-31-23(33-22)20-6-4-16(34-20)7-14-3-5-18(29-27-9-14)15-8-17-19(28-13(2)32)11-26-21(17)25-10-15/h4-6,8-12,27,29H,3,7H2,1-2H3,(H,25,26)(H,28,32)
InChIKeyIFLLIOJCIXFGCW-UHFFFAOYSA-N
XLogP4.63
TPSA120.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The IUPAC name of N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (CID 170733925) is N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.
What is the SMILES notation for N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The canonical SMILES for N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is CC(=O)Nc1c[nH]c2ncc(C3=CCC(Cc4ccc(-c5nnc(C(C)F)o5)s4)=CNN3)cc12.
What is the InChIKey of N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The InChIKey is IFLLIOJCIXFGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2S/c1-12(24)22-30-31-23(33-22)20-6-4-16(34-20)7-14-3-5-18(29-27-9-14)15-8-17-19(28-13(2)32)11-26-21(17)25-10-15/h4-6,8-12,27,29H,3,7H2,1-2H3,(H,25,26)(H,28,32).
What are the key properties of N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide has a molecular weight of 479.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 170733925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).