N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide

C29H41FN6O2 — CID 71547946

IUPACN-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
SMILESCN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C29H41FN6O2/c1-34(2)23-9-12-35(13-10-23)19-25(20-6-4-3-5-7-20)33-28(37)16-24-17-32-29(38)26-14-22(18-36(24)26)21-8-11-31-27(30)15-21/h8,11,14-15,18,20,23-25H,3-7,9-10,12-13,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/t24-,25+/m0/s1
InChIKeyIRUULFBKQJRPEH-LOSJGSFVSA-N
MW524.69 g/mol
LogP3.45
Rot. Bonds8

About N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide

N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (PubChem CID 71547946) has the molecular formula C29H41FN6O2 and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
PubChem CID71547946
Molecular FormulaC29H41FN6O2
Molecular Weight524.69 g/mol
Exact Mass524.33
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
SMILESCN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C29H41FN6O2/c1-34(2)23-9-12-35(13-10-23)19-25(20-6-4-3-5-7-20)33-28(37)16-24-17-32-29(38)26-14-22(18-36(24)26)21-8-11-31-27(30)15-21/h8,11,14-15,18,20,23-25H,3-7,9-10,12-13,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/t24-,25+/m0/s1
InChIKeyIRUULFBKQJRPEH-LOSJGSFVSA-N
XLogP3.45
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (CID 71547946) is N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide is CN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?
The InChIKey is IRUULFBKQJRPEH-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H41FN6O2/c1-34(2)23-9-12-35(13-10-23)19-25(20-6-4-3-5-7-20)33-28(37)16-24-17-32-29(38)26-14-22(18-36(24)26)21-8-11-31-27(30)15-21/h8,11,14-15,18,20,23-25H,3-7,9-10,12-13,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/t24-,25+/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?
N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide has a molecular weight of 524.69 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide is sourced from PubChem (CID 71547946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).