2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide

C27H31F3N4O5 — CID 66899204

IUPAC2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide
SMILESCC1(C)OC[C@@H](Cn2ccc(NC(=O)C(CC3(F)CCCC3)N3CC(Oc4c(F)cccc4F)=CC3=O)n2)O1
InChIInChI=1S/C27H31F3N4O5/c1-26(2)37-16-18(39-26)14-33-11-8-22(32-33)31-25(36)21(13-27(30)9-3-4-10-27)34-15-17(12-23(34)35)38-24-19(28)6-5-7-20(24)29/h5-8,11-12,18,21H,3-4,9-10,13-16H2,1-2H3,(H,31,32,36)/t18-,21?/m1/s1
InChIKeyFHQFPMWDXAXLOX-ITUIMRKVSA-N
MW548.56 g/mol
LogP4.10
Rot. Bonds9

About 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide

2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide (PubChem CID 66899204) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide.

Molecular Properties

Compound Name2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide
PubChem CID66899204
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide
SMILESCC1(C)OC[C@@H](Cn2ccc(NC(=O)C(CC3(F)CCCC3)N3CC(Oc4c(F)cccc4F)=CC3=O)n2)O1
InChIInChI=1S/C27H31F3N4O5/c1-26(2)37-16-18(39-26)14-33-11-8-22(32-33)31-25(36)21(13-27(30)9-3-4-10-27)34-15-17(12-23(34)35)38-24-19(28)6-5-7-20(24)29/h5-8,11-12,18,21H,3-4,9-10,13-16H2,1-2H3,(H,31,32,36)/t18-,21?/m1/s1
InChIKeyFHQFPMWDXAXLOX-ITUIMRKVSA-N
XLogP4.10
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide?
The IUPAC name of 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide (CID 66899204) is 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide.
What is the SMILES notation for 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide?
The canonical SMILES for 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide is CC1(C)OC[C@@H](Cn2ccc(NC(=O)C(CC3(F)CCCC3)N3CC(Oc4c(F)cccc4F)=CC3=O)n2)O1.
What is the InChIKey of 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide?
The InChIKey is FHQFPMWDXAXLOX-ITUIMRKVSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-26(2)37-16-18(39-26)14-33-11-8-22(32-33)31-25(36)21(13-27(30)9-3-4-10-27)34-15-17(12-23(34)35)38-24-19(28)6-5-7-20(24)29/h5-8,11-12,18,21H,3-4,9-10,13-16H2,1-2H3,(H,31,32,36)/t18-,21?/m1/s1.
What are the key properties of 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide?
2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide has a molecular weight of 548.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(1-fluorocyclopentyl)propanamide is sourced from PubChem (CID 66899204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).