5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C28H28F2N4O2 — CID 166916304

IUPAC5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C28H28F2N4O2/c1-19-13-24-21(16-31-34(24)22-9-10-25(35)32(3)17-22)14-23(19)28(15-20-7-5-4-6-8-20)11-12-33(18-28)26(36)27(2,29)30/h4-10,13-14,16-17H,11-12,15,18H2,1-3H3
InChIKeyIPBUPDCFPNVEQC-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.40
Rot. Bonds5

About 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166916304) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166916304
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C28H28F2N4O2/c1-19-13-24-21(16-31-34(24)22-9-10-25(35)32(3)17-22)14-23(19)28(15-20-7-5-4-6-8-20)11-12-33(18-28)26(36)27(2,29)30/h4-10,13-14,16-17H,11-12,15,18H2,1-3H3
InChIKeyIPBUPDCFPNVEQC-UHFFFAOYSA-N
XLogP4.40
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166916304) is 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)C(C)(F)F)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is IPBUPDCFPNVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-19-13-24-21(16-31-34(24)22-9-10-25(35)32(3)17-22)14-23(19)28(15-20-7-5-4-6-8-20)11-12-33(18-28)26(36)27(2,29)30/h4-10,13-14,16-17H,11-12,15,18H2,1-3H3.
What are the key properties of 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 490.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(2,2-difluoropropanoyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166916304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).