5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one

C52H56F4N6O4 — CID 171639062

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one (PubChem CID 171639062) has the molecular formula C52H56F4N6O4 and a molecular weight of 905.05 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one
• PubChem CID: 171639062
• Molecular Formula: C52H56F4N6O4
• Molecular Weight: 905.05 g/mol
• Exact Mass: 904.43
• IUPAC Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one
• SMILES: Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(OCC3CC4(CCC(Oc5ccc(NCC#Cc6cc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7n6CC(F)(F)F)cc5)CC4)C3)c2)c1
• InChI: InChI=1S/C52H56F4N6O4/c1-34-50(35(2)66-59-34)38-12-17-49(63)61(30-38)29-36-7-4-9-43(25-36)64-32-37-27-51(28-37)21-18-42(19-22-51)65-41-15-13-39(14-16-41)57-23-6-8-40-26-44-46(58-47-20-24-60(3)31-45(47)53)10-5-11-48(44)62(40)33-52(54,55)56/h4-5,7,9-17,25-26,30,37,42,45,47,57-58H,18-24,27-29,31-33H2,1-3H3/t37?,42?,45-,47+,51?/m0/s1
• InChIKey: LMWCEZPXQGBGAB-UVJBTESPSA-N
• XLogP: 10.40
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.05
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one?

The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one (CID 171639062) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one.

What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one?

The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one is Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(OCC3CC4(CCC(Oc5ccc(NCC#Cc6cc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7n6CC(F)(F)F)cc5)CC4)C3)c2)c1.

What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one?

The InChIKey is LMWCEZPXQGBGAB-UVJBTESPSA-N. The full InChI is InChI=1S/C52H56F4N6O4/c1-34-50(35(2)66-59-34)38-12-17-49(63)61(30-38)29-36-7-4-9-43(25-36)64-32-37-27-51(28-37)21-18-42(19-22-51)65-41-15-13-39(14-16-41)57-23-6-8-40-26-44-46(58-47-20-24-60(3)31-45(47)53)10-5-11-48(44)62(40)33-52(54,55)56/h4-5,7,9-17,25-26,30,37,42,45,47,57-58H,18-24,27-29,31-33H2,1-3H3/t37?,42?,45-,47+,51?/m0/s1.

What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one?

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one has a molecular weight of 905.05 g/mol, XLogP of 10.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[[7-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]spiro[3.5]nonan-2-yl]methoxy]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 171639062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).