3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C26H24F3N5O2 — CID 157396570

IUPAC3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C26H24F3N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32)
InChIKeyBMQGNVACAAUABV-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.65
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 157396570) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID157396570
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C26H24F3N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32)
InChIKeyBMQGNVACAAUABV-UHFFFAOYSA-N
XLogP4.65
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 157396570) is 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is O=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BMQGNVACAAUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 495.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 157396570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).