[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C34H42N6O4S — CID 25226854

About [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25226854) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 25226854
• Molecular Formula: C34H42N6O4S
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.30
• IUPAC Name: [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
• InChI: InChI=1S/C34H42N6O4S/c1-23(2)45(42,43)31-10-6-5-9-28(31)36-29-22-32(38-33-26(29)13-16-35-33)37-27-12-11-24(21-30(27)44-3)34(41)40-19-14-25(15-20-40)39-17-7-4-8-18-39/h5-6,9-13,16,21-23,25H,4,7-8,14-15,17-20H2,1-3H3,(H3,35,36,37,38)
• InChIKey: YDFQENNLIHFIRV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 25226854) is [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.

What is the InChIKey of [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is YDFQENNLIHFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-23(2)45(42,43)31-10-6-5-9-28(31)36-29-22-32(38-33-26(29)13-16-35-33)37-27-12-11-24(21-30(27)44-3)34(41)40-19-14-25(15-20-40)39-17-7-4-8-18-39/h5-6,9-13,16,21-23,25H,4,7-8,14-15,17-20H2,1-3H3,(H3,35,36,37,38).

What are the key properties of [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 630.82 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).