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

C30H41F2N5O2 — CID 71547860

IUPACN-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C30H41F2N5O2/c1-35(2)23-10-12-36(13-11-23)19-27(20-6-4-3-5-7-20)34-29(38)16-24-17-33-30(39)28-15-22(18-37(24)28)21-8-9-25(31)26(32)14-21/h8-9,14-15,18,20,23-24,27H,3-7,10-13,16-17,19H2,1-2H3,(H,33,39)(H,34,38)/t24-,27+/m0/s1
InChIKeyQPDFWFQRIFSVFV-RPLLCQBOSA-N
MW541.69 g/mol
LogP4.20
Rot. Bonds8

About N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (PubChem CID 71547860) has the molecular formula C30H41F2N5O2 and a molecular weight of 541.69 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
PubChem CID71547860
Molecular FormulaC30H41F2N5O2
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C30H41F2N5O2/c1-35(2)23-10-12-36(13-11-23)19-27(20-6-4-3-5-7-20)34-29(38)16-24-17-33-30(39)28-15-22(18-37(24)28)21-8-9-25(31)26(32)14-21/h8-9,14-15,18,20,23-24,27H,3-7,10-13,16-17,19H2,1-2H3,(H,33,39)(H,34,38)/t24-,27+/m0/s1
InChIKeyQPDFWFQRIFSVFV-RPLLCQBOSA-N
XLogP4.20
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (CID 71547860) is N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?
The InChIKey is QPDFWFQRIFSVFV-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H41F2N5O2/c1-35(2)23-10-12-36(13-11-23)19-27(20-6-4-3-5-7-20)34-29(38)16-24-17-33-30(39)28-15-22(18-37(24)28)21-8-9-25(31)26(32)14-21/h8-9,14-15,18,20,23-24,27H,3-7,10-13,16-17,19H2,1-2H3,(H,33,39)(H,34,38)/t24-,27+/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide has a molecular weight of 541.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide is sourced from PubChem (CID 71547860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).