[(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

C22H22F2N4O3 — CID 175773009

IUPAC[(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
SMILESC[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5CC5)c34)c(F)c2)OC1
InChIInChI=1S/C22H22F2N4O3/c1-22(10-29)9-27-21(30-11-22)28-13-6-15(23)19(16(24)7-13)31-17-4-5-25-20-18(17)14(8-26-20)12-2-3-12/h4-8,12,29H,2-3,9-11H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1
InChIKeyLOLOVMXLNWWWSF-JOCHJYFZSA-N
MW428.44 g/mol
LogP4.31
Rot. Bonds5

About [(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

[(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 (PubChem CID 175773009) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175773009
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name[(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
SMILESC[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5CC5)c34)c(F)c2)OC1
InChIInChI=1S/C22H22F2N4O3/c1-22(10-29)9-27-21(30-11-22)28-13-6-15(23)19(16(24)7-13)31-17-4-5-25-20-18(17)14(8-26-20)12-2-3-12/h4-8,12,29H,2-3,9-11H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1
InChIKeyLOLOVMXLNWWWSF-JOCHJYFZSA-N
XLogP4.31
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5CC5)c34)c(F)c2)OC1.
What is the InChIKey of [(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?
The InChIKey is LOLOVMXLNWWWSF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-22(10-29)9-27-21(30-11-22)28-13-6-15(23)19(16(24)7-13)31-17-4-5-25-20-18(17)14(8-26-20)12-2-3-12/h4-8,12,29H,2-3,9-11H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 428.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175773009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).