2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C23H24ClF2N5O3 — CID 157336571

IUPAC2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](F)C[C@H](F)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF2N5O3/c1-27-21(32)12-34-20-7-14-5-13(3-4-19(14)30(2)22(20)33)6-18-17(24)9-28-23(29-18)31-10-15(25)8-16(26)11-31/h3-5,7,9,15-16H,6,8,10-12H2,1-2H3,(H,27,32)/t15-,16+
InChIKeyBFXGDEQRMUUNED-IYBDPMFKSA-N
MW491.93 g/mol
LogP2.58
Rot. Bonds6

About 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 157336571) has the molecular formula C23H24ClF2N5O3 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID157336571
Molecular FormulaC23H24ClF2N5O3
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](F)C[C@H](F)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF2N5O3/c1-27-21(32)12-34-20-7-14-5-13(3-4-19(14)30(2)22(20)33)6-18-17(24)9-28-23(29-18)31-10-15(25)8-16(26)11-31/h3-5,7,9,15-16H,6,8,10-12H2,1-2H3,(H,27,32)/t15-,16+
InChIKeyBFXGDEQRMUUNED-IYBDPMFKSA-N
XLogP2.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 157336571) is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4C[C@H](F)C[C@H](F)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is BFXGDEQRMUUNED-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c1-27-21(32)12-34-20-7-14-5-13(3-4-19(14)30(2)22(20)33)6-18-17(24)9-28-23(29-18)31-10-15(25)8-16(26)11-31/h3-5,7,9,15-16H,6,8,10-12H2,1-2H3,(H,27,32)/t15-,16+.
What are the key properties of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 491.93 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-difluoropiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 157336571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).