N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine

C24H21F5N4O2 — CID 150163723

IUPACN-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine
SMILESFc1cc(NC2=NCC3(CCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIInChI=1S/C24H21F5N4O2/c25-15-8-13(33-21-32-11-22(12-34-21)3-1-4-22)9-16(26)19(15)35-17-2-7-30-20-18(17)14(10-31-20)23(5-6-23)24(27,28)29/h2,7-10H,1,3-6,11-12H2,(H,30,31)(H,32,33)
InChIKeyFHYVCYAAFTUCPT-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.20
Rot. Bonds4

About N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine

N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine (PubChem CID 150163723) has the molecular formula C24H21F5N4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine
PubChem CID150163723
Molecular FormulaC24H21F5N4O2
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC NameN-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine
SMILESFc1cc(NC2=NCC3(CCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIInChI=1S/C24H21F5N4O2/c25-15-8-13(33-21-32-11-22(12-34-21)3-1-4-22)9-16(26)19(15)35-17-2-7-30-20-18(17)14(10-31-20)23(5-6-23)24(27,28)29/h2,7-10H,1,3-6,11-12H2,(H,30,31)(H,32,33)
InChIKeyFHYVCYAAFTUCPT-UHFFFAOYSA-N
XLogP6.20
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine with MolForge

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Related Compounds

[2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424356
[2-[[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167702453
[(5R)-2-[4-[(3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175773009
[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772998
[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
CID 175773013
2-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 137435520
3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
CID 175772884
4-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 137435521
5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
CID 175772948
2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4-(hydroxymethyl)-5H-1,3-oxazole-4-carboxamide
CID 137435486
[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772922
N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 137424183

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine?
The IUPAC name of N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine (CID 150163723) is N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine?
The canonical SMILES for N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine is Fc1cc(NC2=NCC3(CCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12.
What is the InChIKey of N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine?
The InChIKey is FHYVCYAAFTUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O2/c25-15-8-13(33-21-32-11-22(12-34-21)3-1-4-22)9-16(26)19(15)35-17-2-7-30-20-18(17)14(10-31-20)23(5-6-23)24(27,28)29/h2,7-10H,1,3-6,11-12H2,(H,30,31)(H,32,33).
What are the key properties of N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine?
N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine has a molecular weight of 492.45 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine is sourced from PubChem (CID 150163723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).