N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide

C26H28Cl2N4O4S — CID 168934703

About N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide

N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (PubChem CID 168934703) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
• PubChem CID: 168934703
• Molecular Formula: C26H28Cl2N4O4S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
• SMILES: COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)[C@@H]2C)c1Cl
• InChI: InChI=1S/C26H28Cl2N4O4S/c1-15-23-20(8-11-32(15)25(33)19-6-5-7-21(36-3)22(19)28)24(31(2)29-23)16-12-17(14-18(27)13-16)26(9-10-26)30-37(4,34)35/h5-7,12-15,30H,8-11H2,1-4H3/t15-/m0/s1
• InChIKey: MBAPNTNQQUVUQS-HNNXBMFYSA-N
• XLogP: 4.70
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?

The IUPAC name of N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (CID 168934703) is N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide.

What is the SMILES notation for N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?

The canonical SMILES for N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)[C@@H]2C)c1Cl.

What is the InChIKey of N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?

The InChIKey is MBAPNTNQQUVUQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-15-23-20(8-11-32(15)25(33)19-6-5-7-21(36-3)22(19)28)24(31(2)29-23)16-12-17(14-18(27)13-16)26(9-10-26)30-37(4,34)35/h5-7,12-15,30H,8-11H2,1-4H3/t15-/m0/s1.

What are the key properties of N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?

N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide has a molecular weight of 563.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 168934703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).