N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen

C20H19F5N4O3 — CID 142494651

About N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen

N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen (PubChem CID 142494651) has the molecular formula C20H19F5N4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
• PubChem CID: 142494651
• Molecular Formula: C20H19F5N4O3
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
• SMILES: O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CC2(COC2)C1.[H][H].[H][H]
• InChI: InChI=1S/C20H15F5N4O3.2H2/c21-12-3-10(28-18(30)29-6-19(7-29)8-31-9-19)4-13(22)16(12)32-14-1-2-26-17-15(14)11(5-27-17)20(23,24)25;;/h1-5H,6-9H2,(H,26,27)(H,28,30);2*1H
• InChIKey: TVPVYZFLFHENPN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?

The IUPAC name of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen (CID 142494651) is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?

The canonical SMILES for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CC2(COC2)C1.[H][H].[H][H].

What is the InChIKey of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?

The InChIKey is TVPVYZFLFHENPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O3.2H2/c21-12-3-10(28-18(30)29-6-19(7-29)8-31-9-19)4-13(22)16(12)32-14-1-2-26-17-15(14)11(5-27-17)20(23,24)25;;/h1-5H,6-9H2,(H,26,27)(H,28,30);2*1H.

What are the key properties of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?

N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen has a molecular weight of 458.39 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 142494651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).