5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one

About 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one

5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one (PubChem CID 171560480) has the molecular formula C29H30Cl2F2N4O4 and a molecular weight of 607.49 g/mol. Its IUPAC name is 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name	5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one
PubChem CID	171560480
Molecular Formula	C29H30Cl2F2N4O4
Molecular Weight	607.49 g/mol
Exact Mass	606.16
IUPAC Name	5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one
SMILES	Cc1nc(C(F)(F)CCCOCC(=O)N2CCC(C)(c3cc(Cl)c[nH]c3=O)C(C)C2)nc2c1oc1cc(Cl)ccc12
InChI	InChI=1S/C29H30Cl2F2N4O4/c1-16-14-37(9-8-28(16,3)21-11-19(31)13-34-26(21)39)23(38)15-40-10-4-7-29(32,33)27-35-17(2)25-24(36-27)20-6-5-18(30)12-22(20)41-25/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,34,39)
InChIKey	YKEVTQWHFHQSTO-UHFFFAOYSA-N
XLogP	6.39
TPSA	101.32 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one?

The IUPAC name of 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one (CID 171560480) is 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one is Cc1nc(C(F)(F)CCCOCC(=O)N2CCC(C)(c3cc(Cl)c[nH]c3=O)C(C)C2)nc2c1oc1cc(Cl)ccc12.

What is the InChIKey of 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one?

The InChIKey is YKEVTQWHFHQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F2N4O4/c1-16-14-37(9-8-28(16,3)21-11-19(31)13-34-26(21)39)23(38)15-40-10-4-7-29(32,33)27-35-17(2)25-24(36-27)20-6-5-18(30)12-22(20)41-25/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,34,39).

What are the key properties of 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one?

5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one has a molecular weight of 607.49 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171560480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).