6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one

C23H23ClF2N4O2 — CID 58227965

IUPAC6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one
SMILESCc1ncc(C(CCC(=O)c2c(Cl)ccc3[nH]c(=O)ccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C23H23ClF2N4O2/c1-14-27-12-15(13-28-14)19(30-10-8-23(25,26)9-11-30)5-6-20(31)22-16-2-7-21(32)29-18(16)4-3-17(22)24/h2-4,7,12-13,19H,5-6,8-11H2,1H3,(H,29,32)
InChIKeyFORCMPDNRZJGHR-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.72
Rot. Bonds6

About 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one

6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one (PubChem CID 58227965) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one
PubChem CID58227965
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one
SMILESCc1ncc(C(CCC(=O)c2c(Cl)ccc3[nH]c(=O)ccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C23H23ClF2N4O2/c1-14-27-12-15(13-28-14)19(30-10-8-23(25,26)9-11-30)5-6-20(31)22-16-2-7-21(32)29-18(16)4-3-17(22)24/h2-4,7,12-13,19H,5-6,8-11H2,1H3,(H,29,32)
InChIKeyFORCMPDNRZJGHR-UHFFFAOYSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one (CID 58227965) is 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one is Cc1ncc(C(CCC(=O)c2c(Cl)ccc3[nH]c(=O)ccc23)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one?
The InChIKey is FORCMPDNRZJGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-14-27-12-15(13-28-14)19(30-10-8-23(25,26)9-11-30)5-6-20(31)22-16-2-7-21(32)29-18(16)4-3-17(22)24/h2-4,7,12-13,19H,5-6,8-11H2,1H3,(H,29,32).
What are the key properties of 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one?
6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one has a molecular weight of 460.91 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(4,4-difluoropiperidin-1-yl)-4-(2-methylpyrimidin-5-yl)butanoyl]-1H-quinolin-2-one is sourced from PubChem (CID 58227965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).