N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide

C24H18ClF2N3O2 — CID 135248858

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C24H18ClF2N3O2/c1-2-3-20(31)30-19-9-8-18(26)21(22(19)27)23(32)17-12-29-24-16(17)10-14(11-28-24)13-4-6-15(25)7-5-13/h4-12H,2-3H2,1H3,(H,28,29)(H,30,31)
InChIKeyXDWKQPVGNKCZNG-UHFFFAOYSA-N
MW453.88 g/mol
LogP6.13
Rot. Bonds6

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide (PubChem CID 135248858) has the molecular formula C24H18ClF2N3O2 and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide
PubChem CID135248858
Molecular FormulaC24H18ClF2N3O2
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C24H18ClF2N3O2/c1-2-3-20(31)30-19-9-8-18(26)21(22(19)27)23(32)17-12-29-24-16(17)10-14(11-28-24)13-4-6-15(25)7-5-13/h4-12H,2-3H2,1H3,(H,28,29)(H,30,31)
InChIKeyXDWKQPVGNKCZNG-UHFFFAOYSA-N
XLogP6.13
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide (CID 135248858) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide is CCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide?
The InChIKey is XDWKQPVGNKCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O2/c1-2-3-20(31)30-19-9-8-18(26)21(22(19)27)23(32)17-12-29-24-16(17)10-14(11-28-24)13-4-6-15(25)7-5-13/h4-12H,2-3H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide has a molecular weight of 453.88 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butanamide is sourced from PubChem (CID 135248858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).