N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C29H22ClN5O3 — CID 161494375

About N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 161494375) has the molecular formula C29H22ClN5O3 and a molecular weight of 523.98 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• PubChem CID: 161494375
• Molecular Formula: C29H22ClN5O3
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.14
• IUPAC Name: N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(OCCn5cccn5)cc4)cc3C2)c1)c1ccco1
• InChI: InChI=1S/C29H22ClN5O3/c30-25-9-6-22(33-29(36)27-3-1-13-38-27)17-24(25)26-16-20-15-21(18-31-28(20)34-26)19-4-7-23(8-5-19)37-14-12-35-11-2-10-32-35/h1-11,13,15,17-18H,12,14,16H2,(H,33,36)
• InChIKey: WFZUGXRGJYIDJJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 161494375) is N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(OCCn5cccn5)cc4)cc3C2)c1)c1ccco1.

What is the InChIKey of N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The InChIKey is WFZUGXRGJYIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O3/c30-25-9-6-22(33-29(36)27-3-1-13-38-27)17-24(25)26-16-20-15-21(18-31-28(20)34-26)19-4-7-23(8-5-19)37-14-12-35-11-2-10-32-35/h1-11,13,15,17-18H,12,14,16H2,(H,33,36).

What are the key properties of N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 161494375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).