3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

C25H22ClFN4O5 — CID 71009647

IUPAC3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(C(=O)O)ccc12
InChIInChI=1S/C25H22ClFN4O5/c1-12(32)16-10-30(23-15(16)5-6-18(29-23)25(35)36)11-21(33)31-19-7-14(19)8-20(31)24(34)28-9-13-3-2-4-17(26)22(13)27/h2-6,10,14,19-20H,7-9,11H2,1H3,(H,28,34)(H,35,36)/t14-,19-,20+/m1/s1
InChIKeyOYILONWYHWMDPS-XMCHAPAWSA-N
MW512.93 g/mol
LogP3.04
Rot. Bonds7

About 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 71009647) has the molecular formula C25H22ClFN4O5 and a molecular weight of 512.93 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID71009647
Molecular FormulaC25H22ClFN4O5
Molecular Weight512.93 g/mol
Exact Mass512.13
IUPAC Name3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(C(=O)O)ccc12
InChIInChI=1S/C25H22ClFN4O5/c1-12(32)16-10-30(23-15(16)5-6-18(29-23)25(35)36)11-21(33)31-19-7-14(19)8-20(31)24(34)28-9-13-3-2-4-17(26)22(13)27/h2-6,10,14,19-20H,7-9,11H2,1H3,(H,28,34)(H,35,36)/t14-,19-,20+/m1/s1
InChIKeyOYILONWYHWMDPS-XMCHAPAWSA-N
XLogP3.04
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 71009647) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is OYILONWYHWMDPS-XMCHAPAWSA-N. The full InChI is InChI=1S/C25H22ClFN4O5/c1-12(32)16-10-30(23-15(16)5-6-18(29-23)25(35)36)11-21(33)31-19-7-14(19)8-20(31)24(34)28-9-13-3-2-4-17(26)22(13)27/h2-6,10,14,19-20H,7-9,11H2,1H3,(H,28,34)(H,35,36)/t14-,19-,20+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 512.93 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 71009647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).