N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine

C30H31F2N7O2S — CID 89012614

About N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine

N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine (PubChem CID 89012614) has the molecular formula C30H31F2N7O2S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine
• PubChem CID: 89012614
• Molecular Formula: C30H31F2N7O2S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.22
• IUPAC Name: N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine
• SMILES: COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1NSc1ccc(F)cc1F
• InChI: InChI=1S/C30H31F2N7O2S/c1-18(2)39-8-6-38(7-9-39)17-22-15-34-29(41-22)23-10-19(11-26-24(23)16-35-36-26)20-12-27(30(40-3)33-14-20)37-42-28-5-4-21(31)13-25(28)32/h4-5,10-16,18,37H,6-9,17H2,1-3H3,(H,35,36)
• InChIKey: QYDDWKNHGORPHG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 95.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine?

The IUPAC name of N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine (CID 89012614) is N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine.

What is the SMILES notation for N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine?

The canonical SMILES for N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1NSc1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine?

The InChIKey is QYDDWKNHGORPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2S/c1-18(2)39-8-6-38(7-9-39)17-22-15-34-29(41-22)23-10-19(11-26-24(23)16-35-36-26)20-12-27(30(40-3)33-14-20)37-42-28-5-4-21(31)13-25(28)32/h4-5,10-16,18,37H,6-9,17H2,1-3H3,(H,35,36).

What are the key properties of N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine?

N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine has a molecular weight of 591.69 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)sulfanyl-2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridin-3-amine is sourced from PubChem (CID 89012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).