N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

C28H24ClN5O4S — CID 118212995

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 118212995) has the molecular formula C28H24ClN5O4S and a molecular weight of 562.05 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 118212995
• Molecular Formula: C28H24ClN5O4S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.12
• IUPAC Name: N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)ccc1Cn1ccccc1=O
• InChI: InChI=1S/C28H24ClN5O4S/c1-39(37,38)25-12-18(5-6-21(25)17-34-9-3-2-4-26(34)35)10-22-13-20(7-8-30-22)28(36)33-15-19-11-23-24(29)16-32-27(23)31-14-19/h2-9,11-14,16H,10,15,17H2,1H3,(H,31,32)(H,33,36)
• InChIKey: HQQGTGOLZSFJSE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 118212995) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)ccc1Cn1ccccc1=O.

What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is HQQGTGOLZSFJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O4S/c1-39(37,38)25-12-18(5-6-21(25)17-34-9-3-2-4-26(34)35)10-22-13-20(7-8-30-22)28(36)33-15-19-11-23-24(29)16-32-27(23)31-14-19/h2-9,11-14,16H,10,15,17H2,1H3,(H,31,32)(H,33,36).

What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).