5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C72H56Cl3F3N12O5S2 — CID 159519972

About 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 159519972) has the molecular formula C72H56Cl3F3N12O5S2 and a molecular weight of 1396.81 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• PubChem CID: 159519972
• Molecular Formula: C72H56Cl3F3N12O5S2
• Molecular Weight: 1396.81 g/mol
• Exact Mass: 1394.30
• IUPAC Name: 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• SMILES: Fc1cccc(Cl)c1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.O=Cc1c(F)cccc1Cl.O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3c(F)cccc3Cl)nc2)c2cccnc21
• InChI: InChI=1S/C26H20ClFN4O2S.C20H16ClFN4.C19H16N4O2S.C7H4ClFO/c27-23-9-4-10-24(28)22(23)16-31-25-12-11-18(15-30-25)14-19-17-32(26-21(19)8-5-13-29-26)35(33,34)20-6-2-1-3-7-20;21-17-4-1-5-18(22)16(17)12-25-19-7-6-13(10-24-19)9-14-11-26-20-15(14)3-2-8-23-20;20-18-9-8-14(12-22-18)11-15-13-23(19-17(15)7-4-10-21-19)26(24,25)16-5-2-1-3-6-16;8-6-2-1-3-7(9)5(6)4-10/h1-13,15,17H,14,16H2,(H,30,31);1-8,10-11H,9,12H2,(H,23,26)(H,24,25);1-10,12-13H,11H2,(H2,20,22);1-4H
• InChIKey: MBRKZTUDMNLLEC-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 238.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.81
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The IUPAC name of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 159519972) is 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

What is the SMILES notation for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The canonical SMILES for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is Fc1cccc(Cl)c1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.O=Cc1c(F)cccc1Cl.O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3c(F)cccc3Cl)nc2)c2cccnc21.

What is the InChIKey of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The InChIKey is MBRKZTUDMNLLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S.C20H16ClFN4.C19H16N4O2S.C7H4ClFO/c27-23-9-4-10-24(28)22(23)16-31-25-12-11-18(15-30-25)14-19-17-32(26-21(19)8-5-13-29-26)35(33,34)20-6-2-1-3-7-20;21-17-4-1-5-18(22)16(17)12-25-19-7-6-13(10-24-19)9-14-11-26-20-15(14)3-2-8-23-20;20-18-9-8-14(12-22-18)11-15-13-23(19-17(15)7-4-10-21-19)26(24,25)16-5-2-1-3-6-16;8-6-2-1-3-7(9)5(6)4-10/h1-13,15,17H,14,16H2,(H,30,31);1-8,10-11H,9,12H2,(H,23,26)(H,24,25);1-10,12-13H,11H2,(H2,20,22);1-4H.

What are the key properties of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 1396.81 g/mol, XLogP of 15.75, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine;5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;2-chloro-6-fluorobenzaldehyde;N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 159519972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).