4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide

C29H24ClF5N4O4 — CID 162437662

About 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide

4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide (PubChem CID 162437662) has the molecular formula C29H24ClF5N4O4 and a molecular weight of 622.98 g/mol. Its IUPAC name is 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide
• PubChem CID: 162437662
• Molecular Formula: C29H24ClF5N4O4
• Molecular Weight: 622.98 g/mol
• Exact Mass: 622.14
• IUPAC Name: 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nccc(NC4CCOC4)c3C(F)(F)F)C(=O)C2/C=N/C(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C29H24ClF5N4O4/c1-42-18-10-21(31)24(22(32)11-18)20-13-39(28(41)19(20)12-37-27(40)15-2-4-16(30)5-3-15)26-25(29(33,34)35)23(6-8-36-26)38-17-7-9-43-14-17/h2-6,8,10-12,17,19-20H,7,9,13-14H2,1H3,(H,36,38)/b37-12+/t17?,19?,20-/m1/s1
• InChIKey: MKADKCNUKYRFRC-MDETZMGOSA-N
• XLogP: 5.90
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide (CID 162437662) is 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide.

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

The canonical SMILES for 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(NC4CCOC4)c3C(F)(F)F)C(=O)C2/C=N/C(=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-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide?

The InChIKey is MKADKCNUKYRFRC-MDETZMGOSA-N. The full InChI is InChI=1S/C29H24ClF5N4O4/c1-42-18-10-21(31)24(22(32)11-18)20-13-39(28(41)19(20)12-37-27(40)15-2-4-16(30)5-3-15)26-25(29(33,34)35)23(6-8-36-26)38-17-7-9-43-14-17/h2-6,8,10-12,17,19-20H,7,9,13-14H2,1H3,(H,36,38)/b37-12+/t17?,19?,20-/m1/s1.

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

4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide has a molecular weight of 622.98 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(oxolan-3-ylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methylidene]benzamide is sourced from PubChem (CID 162437662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).