2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C26H29ClFN5O3 — CID 147076310

IUPAC2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C26H29ClFN5O3/c1-29-24(34)15-36-23-12-18-10-17(4-5-22(18)33(25(23)35)14-16-2-3-16)11-21-20(27)13-30-26(31-21)32-8-6-19(28)7-9-32/h4-5,10,12-13,16,19H,2-3,6-9,11,14-15H2,1H3,(H,29,34)
InChIKeyBGALVZNXVGAEKU-UHFFFAOYSA-N
MW514.00 g/mol
LogP3.51
Rot. Bonds8

About 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 147076310) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID147076310
Molecular FormulaC26H29ClFN5O3
Molecular Weight514.00 g/mol
Exact Mass513.19
IUPAC Name2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C26H29ClFN5O3/c1-29-24(34)15-36-23-12-18-10-17(4-5-22(18)33(25(23)35)14-16-2-3-16)11-21-20(27)13-30-26(31-21)32-8-6-19(28)7-9-32/h4-5,10,12-13,16,19H,2-3,6-9,11,14-15H2,1H3,(H,29,34)
InChIKeyBGALVZNXVGAEKU-UHFFFAOYSA-N
XLogP3.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 147076310) is 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc2n(CC2CC2)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is BGALVZNXVGAEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-29-24(34)15-36-23-12-18-10-17(4-5-22(18)33(25(23)35)14-16-2-3-16)11-21-20(27)13-30-26(31-21)32-8-6-19(28)7-9-32/h4-5,10,12-13,16,19H,2-3,6-9,11,14-15H2,1H3,(H,29,34).
What are the key properties of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 514.00 g/mol, XLogP of 3.51, 8 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-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-(cyclopropylmethyl)-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 147076310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).