4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide

C30H32F2N8O3S — CID 118553721

About 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide

4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide (PubChem CID 118553721) has the molecular formula C30H32F2N8O3S and a molecular weight of 622.70 g/mol. Its IUPAC name is 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide
• PubChem CID: 118553721
• Molecular Formula: C30H32F2N8O3S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.23
• IUPAC Name: 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide
• SMILES: N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCN(S(N)(=O)=O)CC1
• InChI: InChI=1S/C30H32F2N8O3S/c31-28(32)18-38-11-13-39(14-12-38)23-4-1-20(2-5-23)26-16-25-29(35-19-36-30(25)37-26)21-3-6-27(22(15-21)17-33)43-24-7-9-40(10-8-24)44(34,41)42/h1-6,15-16,19,24,28H,7-14,18H2,(H2,34,41,42)(H,35,36,37)
• InChIKey: VDJUSWIEPUHXFA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 144.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide?

The IUPAC name of 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide (CID 118553721) is 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide.

What is the SMILES notation for 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide?

The canonical SMILES for 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCN(S(N)(=O)=O)CC1.

What is the InChIKey of 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide?

The InChIKey is VDJUSWIEPUHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O3S/c31-28(32)18-38-11-13-39(14-12-38)23-4-1-20(2-5-23)26-16-25-29(35-19-36-30(25)37-26)21-3-6-27(22(15-21)17-33)43-24-7-9-40(10-8-24)44(34,41)42/h1-6,15-16,19,24,28H,7-14,18H2,(H2,34,41,42)(H,35,36,37).

What are the key properties of 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide?

4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide has a molecular weight of 622.70 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide is sourced from PubChem (CID 118553721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).