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

C19H14F5N5O4 — CID 137435486

IUPAC2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4-(hydroxymethyl)-5H-1,3-oxazole-4-carboxamide
SMILESNC(=O)C1(CO)COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1
InChIInChI=1S/C19H14F5N5O4/c20-10-3-8(28-17-29-18(6-30,7-32-17)16(25)31)4-11(21)14(10)33-12-1-2-26-15-13(12)9(5-27-15)19(22,23)24/h1-5,30H,6-7H2,(H2,25,31)(H,26,27)(H,28,29)
InChIKeyFPECNGIURQINEL-UHFFFAOYSA-N
MW471.34 g/mol
LogP2.67
Rot. Bonds5

About 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

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 (PubChem CID 137435486) has the molecular formula C19H14F5N5O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4-(hydroxymethyl)-5H-1,3-oxazole-4-carboxamide
PubChem CID137435486
Molecular FormulaC19H14F5N5O4
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4-(hydroxymethyl)-5H-1,3-oxazole-4-carboxamide
SMILESNC(=O)C1(CO)COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1
InChIInChI=1S/C19H14F5N5O4/c20-10-3-8(28-17-29-18(6-30,7-32-17)16(25)31)4-11(21)14(10)33-12-1-2-26-15-13(12)9(5-27-15)19(22,23)24/h1-5,30H,6-7H2,(H2,25,31)(H,26,27)(H,28,29)
InChIKeyFPECNGIURQINEL-UHFFFAOYSA-N
XLogP2.67
TPSA134.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 137424178
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(1,3-oxazol-2-ylmethyl)urea
CID 137362570
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
CID 137362257
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
[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
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
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
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea
CID 137362355
[(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-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
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 137362503
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C1(CO)COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1.
What is the InChIKey of 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?
The InChIKey is FPECNGIURQINEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N5O4/c20-10-3-8(28-17-29-18(6-30,7-32-17)16(25)31)4-11(21)14(10)33-12-1-2-26-15-13(12)9(5-27-15)19(22,23)24/h1-5,30H,6-7H2,(H2,25,31)(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 471.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137435486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).