2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C34H35F2N7O5 — CID 118537393

IUPAC2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H35F2N7O5/c1-46-29-13-21(2-4-27(29)42-10-8-41(9-11-42)24-17-47-18-24)26-14-25-32(38-20-39-33(25)40-26)22-3-5-28(23(12-22)15-37)48-30-6-7-43(31(45)16-44)19-34(30,35)36/h2-5,12-14,20,24,30,44H,6-11,16-19H2,1H3,(H,38,39,40)
InChIKeyLNIVPTBCCJSTCB-UHFFFAOYSA-N
MW659.69 g/mol
LogP3.30
Rot. Bonds8

About 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537393) has the molecular formula C34H35F2N7O5 and a molecular weight of 659.69 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537393
Molecular FormulaC34H35F2N7O5
Molecular Weight659.69 g/mol
Exact Mass659.27
IUPAC Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H35F2N7O5/c1-46-29-13-21(2-4-27(29)42-10-8-41(9-11-42)24-17-47-18-24)26-14-25-32(38-20-39-33(25)40-26)22-3-5-28(23(12-22)15-37)48-30-6-7-43(31(45)16-44)19-34(30,35)36/h2-5,12-14,20,24,30,44H,6-11,16-19H2,1H3,(H,38,39,40)
InChIKeyLNIVPTBCCJSTCB-UHFFFAOYSA-N
XLogP3.30
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.69
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537393) is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is LNIVPTBCCJSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O5/c1-46-29-13-21(2-4-27(29)42-10-8-41(9-11-42)24-17-47-18-24)26-14-25-32(38-20-39-33(25)40-26)22-3-5-28(23(12-22)15-37)48-30-6-7-43(31(45)16-44)19-34(30,35)36/h2-5,12-14,20,24,30,44H,6-11,16-19H2,1H3,(H,38,39,40).
What are the key properties of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 659.69 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).