N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C22H24F3N5O — CID 91909800

IUPACN-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCC1Cn2cccc2CN1Cc1ccccc1
InChIInChI=1S/C22H24F3N5O/c1-16-10-20(22(23,24)25)27-30(16)15-21(31)26-11-19-14-28-9-5-8-18(28)13-29(19)12-17-6-3-2-4-7-17/h2-10,19H,11-15H2,1H3,(H,26,31)
InChIKeyBBCMRZZIFZJBBK-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.21
Rot. Bonds6

About N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 91909800) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID91909800
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCC1Cn2cccc2CN1Cc1ccccc1
InChIInChI=1S/C22H24F3N5O/c1-16-10-20(22(23,24)25)27-30(16)15-21(31)26-11-19-14-28-9-5-8-18(28)13-29(19)12-17-6-3-2-4-7-17/h2-10,19H,11-15H2,1H3,(H,26,31)
InChIKeyBBCMRZZIFZJBBK-UHFFFAOYSA-N
XLogP3.21
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 91909800) is N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)NCC1Cn2cccc2CN1Cc1ccccc1.
What is the InChIKey of N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is BBCMRZZIFZJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-16-10-20(22(23,24)25)27-30(16)15-21(31)26-11-19-14-28-9-5-8-18(28)13-29(19)12-17-6-3-2-4-7-17/h2-10,19H,11-15H2,1H3,(H,26,31).
What are the key properties of N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 431.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 91909800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).