8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one

C28H33ClF3N5O3 — CID 177132828

About 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one

8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one (PubChem CID 177132828) has the molecular formula C28H33ClF3N5O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
• PubChem CID: 177132828
• Molecular Formula: C28H33ClF3N5O3
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.22
• IUPAC Name: 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
• SMILES: Cc1c(CN2CCCC(F)(F)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
• InChI: InChI=1S/C28H33ClF3N5O3/c1-15(2)37-21(12-36-9-4-8-28(31,32)14-36)16(3)26(39)18-6-5-17(23(29)25(18)37)24-19(30)11-33-27(35-24)34-20-7-10-40-13-22(20)38/h5-6,11,15,20,22,38H,4,7-10,12-14H2,1-3H3,(H,33,34,35)/t20-,22-/m1/s1
• InChIKey: PYCFTQRNIFSOLO-IFMALSPDSA-N
• XLogP: 4.93
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The IUPAC name of 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one (CID 177132828) is 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one.

What is the SMILES notation for 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The canonical SMILES for 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one is Cc1c(CN2CCCC(F)(F)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.

What is the InChIKey of 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

The InChIKey is PYCFTQRNIFSOLO-IFMALSPDSA-N. The full InChI is InChI=1S/C28H33ClF3N5O3/c1-15(2)37-21(12-36-9-4-8-28(31,32)14-36)16(3)26(39)18-6-5-17(23(29)25(18)37)24-19(30)11-33-27(35-24)34-20-7-10-40-13-22(20)38/h5-6,11,15,20,22,38H,4,7-10,12-14H2,1-3H3,(H,33,34,35)/t20-,22-/m1/s1.

What are the key properties of 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one?

8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one has a molecular weight of 580.05 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).