1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

C27H20ClF2N3O2 — CID 5279916

About 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279916) has the molecular formula C27H20ClF2N3O2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 5279916
• Molecular Formula: C27H20ClF2N3O2
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCC(=C(c2ccccc2)c2cc(F)cc(F)c2)CC1)c1c[nH]c2c(Cl)ccnc12
• InChI: InChI=1S/C27H20ClF2N3O2/c28-22-6-9-31-24-21(15-32-25(22)24)26(34)27(35)33-10-7-17(8-11-33)23(16-4-2-1-3-5-16)18-12-19(29)14-20(30)13-18/h1-6,9,12-15,32H,7-8,10-11H2
• InChIKey: ANMHADZXKUGGHE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279916) is 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(=C(c2ccccc2)c2cc(F)cc(F)c2)CC1)c1c[nH]c2c(Cl)ccnc12.

What is the InChIKey of 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is ANMHADZXKUGGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N3O2/c28-22-6-9-31-24-21(15-32-25(22)24)26(34)27(35)33-10-7-17(8-11-33)23(16-4-2-1-3-5-16)18-12-19(29)14-20(30)13-18/h1-6,9,12-15,32H,7-8,10-11H2.

What are the key properties of 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 491.93 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).