1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C31H42FN7O3S — CID 170639647

About 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 170639647) has the molecular formula C31H42FN7O3S and a molecular weight of 611.79 g/mol. Its IUPAC name is 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

• Compound Name: 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• PubChem CID: 170639647
• Molecular Formula: C31H42FN7O3S
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.31
• IUPAC Name: 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• SMILES: CNC(=O)N(CCC=O)c1nn(C)c2c(F)c(C3CCN(Cc4cccc(S(=O)N5CCC(NC)CC5)c4)CC3)ccc12
• InChI: InChI=1S/C31H42FN7O3S/c1-33-24-12-17-38(18-13-24)43(42)25-7-4-6-22(20-25)21-37-15-10-23(11-16-37)26-8-9-27-29(28(26)32)36(3)35-30(27)39(14-5-19-40)31(41)34-2/h4,6-9,19-20,23-24,33H,5,10-18,21H2,1-3H3,(H,34,41)
• InChIKey: FCFPYXQRLYJPHN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The IUPAC name of 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 170639647) is 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

What is the SMILES notation for 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The canonical SMILES for 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2c(F)c(C3CCN(Cc4cccc(S(=O)N5CCC(NC)CC5)c4)CC3)ccc12.

What is the InChIKey of 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The InChIKey is FCFPYXQRLYJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN7O3S/c1-33-24-12-17-38(18-13-24)43(42)25-7-4-6-22(20-25)21-37-15-10-23(11-16-37)26-8-9-27-29(28(26)32)36(3)35-30(27)39(14-5-19-40)31(41)34-2/h4,6-9,19-20,23-24,33H,5,10-18,21H2,1-3H3,(H,34,41).

What are the key properties of 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 611.79 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-fluoro-1-methyl-6-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 170639647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).