N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C39H43F3N4O7 — CID 170712294

About N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170712294) has the molecular formula C39H43F3N4O7 and a molecular weight of 736.79 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 170712294
• Molecular Formula: C39H43F3N4O7
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.31
• IUPAC Name: N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: C[C@@H]1CCC(F)C(OC(C)(C)Cc2cc3ccc(NC(C)(C)C(=O)C4CC(F)(F)CN4C(=O)CNC(=O)c4ccnc5ccccc45)cc3oc2=O)O1
• InChI: InChI=1S/C39H43F3N4O7/c1-22-10-13-28(40)36(51-22)53-37(2,3)18-24-16-23-11-12-25(17-31(23)52-35(24)50)45-38(4,5)33(48)30-19-39(41,42)21-46(30)32(47)20-44-34(49)27-14-15-43-29-9-7-6-8-26(27)29/h6-9,11-12,14-17,22,28,30,36,45H,10,13,18-21H2,1-5H3,(H,44,49)/t22-,28?,30?,36?/m1/s1
• InChIKey: JNRHMSBBMVDFNU-FBIAGZTISA-N
• XLogP: 5.97
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170712294) is N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is C[C@@H]1CCC(F)C(OC(C)(C)Cc2cc3ccc(NC(C)(C)C(=O)C4CC(F)(F)CN4C(=O)CNC(=O)c4ccnc5ccccc45)cc3oc2=O)O1.

What is the InChIKey of N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is JNRHMSBBMVDFNU-FBIAGZTISA-N. The full InChI is InChI=1S/C39H43F3N4O7/c1-22-10-13-28(40)36(51-22)53-37(2,3)18-24-16-23-11-12-25(17-31(23)52-35(24)50)45-38(4,5)33(48)30-19-39(41,42)21-46(30)32(47)20-44-34(49)27-14-15-43-29-9-7-6-8-26(27)29/h6-9,11-12,14-17,22,28,30,36,45H,10,13,18-21H2,1-5H3,(H,44,49)/t22-,28?,30?,36?/m1/s1.

What are the key properties of N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 736.79 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,4-difluoro-2-[2-[[3-[2-[(6R)-3-fluoro-6-methyloxan-2-yl]oxy-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170712294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).