N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C26H24ClN3O3 — CID 158801294

About N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 158801294) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• PubChem CID: 158801294
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• SMILES: CC1(C)CC(C(=O)Cc2cnc3c(c2)CC(c2cc(NC(=O)c4ccco4)ccc2Cl)=N3)C1
• InChI: InChI=1S/C26H24ClN3O3/c1-26(2)12-17(13-26)22(31)9-15-8-16-10-21(30-24(16)28-14-15)19-11-18(5-6-20(19)27)29-25(32)23-4-3-7-33-23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,29,32)
• InChIKey: ITNDTBHLCHVDLW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 158801294) is N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is CC1(C)CC(C(=O)Cc2cnc3c(c2)CC(c2cc(NC(=O)c4ccco4)ccc2Cl)=N3)C1.

What is the InChIKey of N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The InChIKey is ITNDTBHLCHVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-26(2)12-17(13-26)22(31)9-15-8-16-10-21(30-24(16)28-14-15)19-11-18(5-6-20(19)27)29-25(32)23-4-3-7-33-23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,29,32).

What are the key properties of N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 158801294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).