5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile

C32H29F2N7O3 — CID 137424153

IUPAC5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(Cc6cnn(C)c6)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C32H29F2N7O3/c1-18(2)43-27-5-4-21(9-22(27)12-35)24-15-37-31-29(24)28(6-7-36-31)44-30-25(33)10-23(11-26(30)34)40-32-38-13-20(17-42-32)8-19-14-39-41(3)16-19/h4-7,9-11,14-16,18,20H,8,13,17H2,1-3H3,(H,36,37)(H,38,40)
InChIKeyIBPPFBBXWBACIV-UHFFFAOYSA-N
MW597.63 g/mol
LogP6.35
Rot. Bonds8

About 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile

5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 137424153) has the molecular formula C32H29F2N7O3 and a molecular weight of 597.63 g/mol. Its IUPAC name is 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
PubChem CID137424153
Molecular FormulaC32H29F2N7O3
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Name5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(Cc6cnn(C)c6)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C32H29F2N7O3/c1-18(2)43-27-5-4-21(9-22(27)12-35)24-15-37-31-29(24)28(6-7-36-31)44-30-25(33)10-23(11-26(30)34)40-32-38-13-20(17-42-32)8-19-14-39-41(3)16-19/h4-7,9-11,14-16,18,20H,8,13,17H2,1-3H3,(H,36,37)(H,38,40)
InChIKeyIBPPFBBXWBACIV-UHFFFAOYSA-N
XLogP6.35
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile (CID 137424153) is 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(Cc6cnn(C)c6)CO5)cc4F)c23)cc1C#N.
What is the InChIKey of 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is IBPPFBBXWBACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O3/c1-18(2)43-27-5-4-21(9-22(27)12-35)24-15-37-31-29(24)28(6-7-36-31)44-30-25(33)10-23(11-26(30)34)40-32-38-13-20(17-42-32)8-19-14-39-41(3)16-19/h4-7,9-11,14-16,18,20H,8,13,17H2,1-3H3,(H,36,37)(H,38,40).
What are the key properties of 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?
5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 597.63 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 137424153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).