5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole

C26H23ClF2N4O2 — CID 159531994

IUPAC5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole
SMILESFC(F)Oc1ccc(Cc2ncc(/C=C/c3ccc4c(cnn4C4CCCCO4)c3)cn2)cc1Cl
InChIInChI=1S/C26H23ClF2N4O2/c27-21-12-18(7-9-23(21)35-26(28)29)13-24-30-14-19(15-31-24)5-4-17-6-8-22-20(11-17)16-32-33(22)25-3-1-2-10-34-25/h4-9,11-12,14-16,25-26H,1-3,10,13H2/b5-4+
InChIKeyMDCPWRPSVWTIDO-SNAWJCMRSA-N
MW496.95 g/mol
LogP6.54
Rot. Bonds7

About 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole

5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole (PubChem CID 159531994) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole
PubChem CID159531994
Molecular FormulaC26H23ClF2N4O2
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole
SMILESFC(F)Oc1ccc(Cc2ncc(/C=C/c3ccc4c(cnn4C4CCCCO4)c3)cn2)cc1Cl
InChIInChI=1S/C26H23ClF2N4O2/c27-21-12-18(7-9-23(21)35-26(28)29)13-24-30-14-19(15-31-24)5-4-17-6-8-22-20(11-17)16-32-33(22)25-3-1-2-10-34-25/h4-9,11-12,14-16,25-26H,1-3,10,13H2/b5-4+
InChIKeyMDCPWRPSVWTIDO-SNAWJCMRSA-N
XLogP6.54
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole (CID 159531994) is 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole is FC(F)Oc1ccc(Cc2ncc(/C=C/c3ccc4c(cnn4C4CCCCO4)c3)cn2)cc1Cl.
What is the InChIKey of 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole?
The InChIKey is MDCPWRPSVWTIDO-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c27-21-12-18(7-9-23(21)35-26(28)29)13-24-30-14-19(15-31-24)5-4-17-6-8-22-20(11-17)16-32-33(22)25-3-1-2-10-34-25/h4-9,11-12,14-16,25-26H,1-3,10,13H2/b5-4+.
What are the key properties of 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole?
5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole has a molecular weight of 496.95 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 159531994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).