4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide

C29H31F3N4O4 — CID 71522393

IUPAC4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCO)CNC4=O)cc2)CC1
InChIInChI=1S/C29H31F3N4O4/c1-35-12-9-21(10-13-35)34-27(38)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)40-29(30,31)32)16-25-28(39)33-17-22(11-14-37)36(25)26/h2-8,15-16,21-22,37H,9-14,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyJDUUXRFAIVVJFT-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide

4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 71522393) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID71522393
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCO)CNC4=O)cc2)CC1
InChIInChI=1S/C29H31F3N4O4/c1-35-12-9-21(10-13-35)34-27(38)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)40-29(30,31)32)16-25-28(39)33-17-22(11-14-37)36(25)26/h2-8,15-16,21-22,37H,9-14,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyJDUUXRFAIVVJFT-UHFFFAOYSA-N
XLogP4.21
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide (CID 71522393) is 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCO)CNC4=O)cc2)CC1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is JDUUXRFAIVVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-35-12-9-21(10-13-35)34-27(38)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)40-29(30,31)32)16-25-28(39)33-17-22(11-14-37)36(25)26/h2-8,15-16,21-22,37H,9-14,17H2,1H3,(H,33,39)(H,34,38).
What are the key properties of 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 556.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 71522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).