[1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate

C34H34F5N5O4 — CID 140556886

About [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate

[1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140556886) has the molecular formula C34H34F5N5O4 and a molecular weight of 671.67 g/mol. Its IUPAC name is [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140556886
• Molecular Formula: C34H34F5N5O4
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.25
• IUPAC Name: [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2OC(=O)C(F)(F)F)cc1NC1CCOCC1
• InChI: InChI=1S/C34H34F5N5O4/c35-23-14-22(15-24(36)18-23)13-20-5-7-28-27(16-20)31(43-42-28)41-32(45)26-6-4-21(17-29(26)40-25-8-11-47-12-9-25)19-44-10-2-1-3-30(44)48-33(46)34(37,38)39/h4-7,14-18,25,30,40H,1-3,8-13,19H2,(H2,41,42,43,45)
• InChIKey: DQGWVUICASQKAX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate (CID 140556886) is [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2OC(=O)C(F)(F)F)cc1NC1CCOCC1.

What is the InChIKey of [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is DQGWVUICASQKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N5O4/c35-23-14-22(15-24(36)18-23)13-20-5-7-28-27(16-20)31(43-42-28)41-32(45)26-6-4-21(17-29(26)40-25-8-11-47-12-9-25)19-44-10-2-1-3-30(44)48-33(46)34(37,38)39/h4-7,14-18,25,30,40H,1-3,8-13,19H2,(H2,41,42,43,45).

What are the key properties of [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

[1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 671.67 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).