2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide

C30H27Cl3N4O3 — CID 163979416

About 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide (PubChem CID 163979416) has the molecular formula C30H27Cl3N4O3 and a molecular weight of 597.93 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide
• PubChem CID: 163979416
• Molecular Formula: C30H27Cl3N4O3
• Molecular Weight: 597.93 g/mol
• Exact Mass: 596.11
• IUPAC Name: 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide
• SMILES: CC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CCN(c2cc(C(N)=O)ccn2)C1
• InChI: InChI=1S/C30H27Cl3N4O3/c1-30(10-12-37(16-30)25-13-18(29(34)38)9-11-35-25)21-8-7-19(14-24(21)33)39-15-20-27(36-40-28(20)17-5-6-17)26-22(31)3-2-4-23(26)32/h2-4,7-9,11,13-14,17H,5-6,10,12,15-16H2,1H3,(H2,34,38)
• InChIKey: SXBBUFJRFXUOIS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide?

The IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide (CID 163979416) is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide is CC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CCN(c2cc(C(N)=O)ccn2)C1.

What is the InChIKey of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide?

The InChIKey is SXBBUFJRFXUOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N4O3/c1-30(10-12-37(16-30)25-13-18(29(34)38)9-11-35-25)21-8-7-19(14-24(21)33)39-15-20-27(36-40-28(20)17-5-6-17)26-22(31)3-2-4-23(26)32/h2-4,7-9,11,13-14,17H,5-6,10,12,15-16H2,1H3,(H2,34,38).

What are the key properties of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide?

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide has a molecular weight of 597.93 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 163979416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).