[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol

C18H14ClF3N4O3 — CID 137435512

IUPAC[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOCC1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1
InChIInChI=1S/C18H14ClF3N4O3/c19-10-5-24-16-14(10)13(1-2-23-16)29-15-11(20)3-9(4-12(15)21)26-17-25-6-18(22,7-27)8-28-17/h1-5,27H,6-8H2,(H,23,24)(H,25,26)
InChIKeyYJVBKPIVQHCRRN-UHFFFAOYSA-N
MW426.78 g/mol
LogP3.79
Rot. Bonds4

About [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137435512) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137435512
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOCC1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1
InChIInChI=1S/C18H14ClF3N4O3/c19-10-5-24-16-14(10)13(1-2-23-16)29-15-11(20)3-9(4-12(15)21)26-17-25-6-18(22,7-27)8-28-17/h1-5,27H,6-8H2,(H,23,24)(H,25,26)
InChIKeyYJVBKPIVQHCRRN-UHFFFAOYSA-N
XLogP3.79
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137435512) is [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is OCC1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)OC1.
What is the InChIKey of [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is YJVBKPIVQHCRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c19-10-5-24-16-14(10)13(1-2-23-16)29-15-11(20)3-9(4-12(15)21)26-17-25-6-18(22,7-27)8-28-17/h1-5,27H,6-8H2,(H,23,24)(H,25,26).
What are the key properties of [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 426.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137435512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).