N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine

C29H32F3N5O5S — CID 162526397

About N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine

N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 162526397) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine
• PubChem CID: 162526397
• Molecular Formula: C29H32F3N5O5S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.21
• IUPAC Name: N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine
• SMILES: COc1cc(S(O)(O)Nc2cc(C)on2)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H32F3N5O5S/c1-19-15-28(35-42-19)36-43(38,39)22-8-9-25(27(17-22)40-2)33-12-4-5-21-16-23-24(34-20-10-13-41-14-11-20)6-3-7-26(23)37(21)18-29(30,31)32/h3,6-9,15-17,20,33-34,38-39H,10-14,18H2,1-2H3,(H,35,36)
• InChIKey: AFQCGVUIEAZGCQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 125.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine?

The IUPAC name of N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine (CID 162526397) is N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine.

What is the SMILES notation for N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine?

The canonical SMILES for N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine is COc1cc(S(O)(O)Nc2cc(C)on2)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine?

The InChIKey is AFQCGVUIEAZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-19-15-28(35-42-19)36-43(38,39)22-8-9-25(27(17-22)40-2)33-12-4-5-21-16-23-24(34-20-10-13-41-14-11-20)6-3-7-26(23)37(21)18-29(30,31)32/h3,6-9,15-17,20,33-34,38-39H,10-14,18H2,1-2H3,(H,35,36).

What are the key properties of N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine?

N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 619.67 g/mol, XLogP of 6.70, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dihydroxy-[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]-λ4-sulfanyl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 162526397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).