4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

C27H25ClF2N4O5 — CID 162437773

About 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (PubChem CID 162437773) has the molecular formula C27H25ClF2N4O5 and a molecular weight of 558.97 g/mol. Its IUPAC name is 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
• PubChem CID: 162437773
• Molecular Formula: C27H25ClF2N4O5
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cc(OCC4CCOC4)ncn3)C(=O)C2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C27H25ClF2N4O5/c1-37-18-8-20(29)24(21(30)9-18)19-11-34(22-10-23(32-14-31-22)39-13-15-6-7-38-12-15)27(36)25(19)33-26(35)16-2-4-17(28)5-3-16/h2-5,8-10,14-15,19,25H,6-7,11-13H2,1H3,(H,33,35)/t15?,19-,25?/m0/s1
• InChIKey: JYEGMSUVKUAYQT-IAXIZFETSA-N
• XLogP: 3.76
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (CID 162437773) is 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cc(OCC4CCOC4)ncn3)C(=O)C2NC(=O)c2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The InChIKey is JYEGMSUVKUAYQT-IAXIZFETSA-N. The full InChI is InChI=1S/C27H25ClF2N4O5/c1-37-18-8-20(29)24(21(30)9-18)19-11-34(22-10-23(32-14-31-22)39-13-15-6-7-38-12-15)27(36)25(19)33-26(35)16-2-4-17(28)5-3-16/h2-5,8-10,14-15,19,25H,6-7,11-13H2,1H3,(H,33,35)/t15?,19-,25?/m0/s1.

What are the key properties of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 558.97 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).