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

C20H15F5N4O3 — CID 137362197

IUPACN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CC2(CCO2)C1
InChIInChI=1S/C20H15F5N4O3/c21-12-5-10(28-18(30)29-8-19(9-29)2-4-31-19)6-13(22)16(12)32-14-1-3-26-17-15(14)11(7-27-17)20(23,24)25/h1,3,5-7H,2,4,8-9H2,(H,26,27)(H,28,30)
InChIKeyNDJKEMSKLYVYRI-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.66
Rot. Bonds3

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

N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 137362197) has the molecular formula C20H15F5N4O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID137362197
Molecular FormulaC20H15F5N4O3
Molecular Weight454.36 g/mol
Exact Mass454.11
IUPAC NameN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CC2(CCO2)C1
InChIInChI=1S/C20H15F5N4O3/c21-12-5-10(28-18(30)29-8-19(9-29)2-4-31-19)6-13(22)16(12)32-14-1-3-26-17-15(14)11(7-27-17)20(23,24)25/h1,3,5-7H,2,4,8-9H2,(H,26,27)(H,28,30)
InChIKeyNDJKEMSKLYVYRI-UHFFFAOYSA-N
XLogP4.66
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 137362197) is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CC2(CCO2)C1.
What is the InChIKey of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is NDJKEMSKLYVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O3/c21-12-5-10(28-18(30)29-8-19(9-29)2-4-31-19)6-13(22)16(12)32-14-1-3-26-17-15(14)11(7-27-17)20(23,24)25/h1,3,5-7H,2,4,8-9H2,(H,26,27)(H,28,30).
What are the key properties of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 4.66, 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]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 137362197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).