3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one

C30H29ClFN5O3 — CID 90408038

IUPAC3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one
SMILESCOc1ccc([C@@H](C)N2C(=O)c3cc(-c4cnn(C5CCCCO5)c4)ccc3C2(C)c2ncnc(Cl)c2F)cc1
InChIInChI=1S/C30H29ClFN5O3/c1-18(19-7-10-22(39-3)11-8-19)37-29(38)23-14-20(21-15-35-36(16-21)25-6-4-5-13-40-25)9-12-24(23)30(37,2)27-26(32)28(31)34-17-33-27/h7-12,14-18,25H,4-6,13H2,1-3H3/t18-,25?,30?/m1/s1
InChIKeyAKWJXMLYKYMHKV-LKFARRNTSA-N
MW562.05 g/mol
LogP6.32
Rot. Bonds6

About 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one

3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one (PubChem CID 90408038) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one.

Molecular Properties

Compound Name3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one
PubChem CID90408038
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one
SMILESCOc1ccc([C@@H](C)N2C(=O)c3cc(-c4cnn(C5CCCCO5)c4)ccc3C2(C)c2ncnc(Cl)c2F)cc1
InChIInChI=1S/C30H29ClFN5O3/c1-18(19-7-10-22(39-3)11-8-19)37-29(38)23-14-20(21-15-35-36(16-21)25-6-4-5-13-40-25)9-12-24(23)30(37,2)27-26(32)28(31)34-17-33-27/h7-12,14-18,25H,4-6,13H2,1-3H3/t18-,25?,30?/m1/s1
InChIKeyAKWJXMLYKYMHKV-LKFARRNTSA-N
XLogP6.32
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The IUPAC name of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one (CID 90408038) is 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one.
What is the SMILES notation for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The canonical SMILES for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one is COc1ccc([C@@H](C)N2C(=O)c3cc(-c4cnn(C5CCCCO5)c4)ccc3C2(C)c2ncnc(Cl)c2F)cc1.
What is the InChIKey of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The InChIKey is AKWJXMLYKYMHKV-LKFARRNTSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-18(19-7-10-22(39-3)11-8-19)37-29(38)23-14-20(21-15-35-36(16-21)25-6-4-5-13-40-25)9-12-24(23)30(37,2)27-26(32)28(31)34-17-33-27/h7-12,14-18,25H,4-6,13H2,1-3H3/t18-,25?,30?/m1/s1.
What are the key properties of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one has a molecular weight of 562.05 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one is sourced from PubChem (CID 90408038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).