6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

C20H22ClFN4O3 — CID 135171379

IUPAC6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CC[C@@H](Oc2ccc3c(c2)C(=O)N(C)C3)[C@@H](F)C1
InChIInChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyHRQUMOHPASIIPJ-JKSUJKDBSA-N
MW420.87 g/mol
LogP2.51
Rot. Bonds4

About 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (PubChem CID 135171379) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID135171379
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CC[C@@H](Oc2ccc3c(c2)C(=O)N(C)C3)[C@@H](F)C1
InChIInChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyHRQUMOHPASIIPJ-JKSUJKDBSA-N
XLogP2.51
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (CID 135171379) is 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is Cc1c(Cl)nc(CO)nc1N1CC[C@@H](Oc2ccc3c(c2)C(=O)N(C)C3)[C@@H](F)C1.
What is the InChIKey of 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The InChIKey is HRQUMOHPASIIPJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one has a molecular weight of 420.87 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 135171379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).