3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one

C29H28FN3O2 — CID 159892244

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc4c(c3)CC=C4)cc2F)n1
InChIInChI=1S/C29H28FN3O2/c1-18-13-27(34)33(17-19-11-12-32(16-19)29(35)21-6-7-21)28(31-18)25-10-9-24(15-26(25)30)23-8-5-20-3-2-4-22(20)14-23/h2-3,5,8-10,13-15,19,21H,4,6-7,11-12,16-17H2,1H3/t19-/m1/s1
InChIKeyNUXBCSSHXLBFPU-LJQANCHMSA-N
MW469.56 g/mol
LogP4.85
Rot. Bonds5

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one (PubChem CID 159892244) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one
PubChem CID159892244
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc4c(c3)CC=C4)cc2F)n1
InChIInChI=1S/C29H28FN3O2/c1-18-13-27(34)33(17-19-11-12-32(16-19)29(35)21-6-7-21)28(31-18)25-10-9-24(15-26(25)30)23-8-5-20-3-2-4-22(20)14-23/h2-3,5,8-10,13-15,19,21H,4,6-7,11-12,16-17H2,1H3/t19-/m1/s1
InChIKeyNUXBCSSHXLBFPU-LJQANCHMSA-N
XLogP4.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one (CID 159892244) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc4c(c3)CC=C4)cc2F)n1.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one?
The InChIKey is NUXBCSSHXLBFPU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-18-13-27(34)33(17-19-11-12-32(16-19)29(35)21-6-7-21)28(31-18)25-10-9-24(15-26(25)30)23-8-5-20-3-2-4-22(20)14-23/h2-3,5,8-10,13-15,19,21H,4,6-7,11-12,16-17H2,1H3/t19-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one has a molecular weight of 469.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 159892244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).