(3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide

C29H27F3N4O3 — CID 147539459

About (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide

(3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide (PubChem CID 147539459) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide
• PubChem CID: 147539459
• Molecular Formula: C29H27F3N4O3
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.20
• IUPAC Name: (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide
• SMILES: Cc1ccc(Nc2ccc(CNC(=O)[C@]3(CC(=O)c4cnc5cc[nH]c5c4)CCOC3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H27F3N4O3/c1-18-2-7-23(22(12-18)29(30,31)32)36-21-5-3-19(4-6-21)15-35-27(38)28(9-11-39-17-28)14-26(37)20-13-25-24(34-16-20)8-10-33-25/h2-8,10,12-13,16,33,36H,9,11,14-15,17H2,1H3,(H,35,38)/t28-/m0/s1
• InChIKey: FOPMNINYZDVQSH-NDEPHWFRSA-N
• XLogP: 5.93
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide?

The IUPAC name of (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide (CID 147539459) is (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide.

What is the SMILES notation for (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide?

The canonical SMILES for (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide is Cc1ccc(Nc2ccc(CNC(=O)[C@]3(CC(=O)c4cnc5cc[nH]c5c4)CCOC3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide?

The InChIKey is FOPMNINYZDVQSH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-18-2-7-23(22(12-18)29(30,31)32)36-21-5-3-19(4-6-21)15-35-27(38)28(9-11-39-17-28)14-26(37)20-13-25-24(34-16-20)8-10-33-25/h2-8,10,12-13,16,33,36H,9,11,14-15,17H2,1H3,(H,35,38)/t28-/m0/s1.

What are the key properties of (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide?

(3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 147539459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).