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

C27H37FN6O2 — CID 71547948

IUPACN-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
SMILESCN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C27H37FN6O2/c1-32-9-11-33(12-10-32)18-23(19-5-3-2-4-6-19)31-26(35)15-22-16-30-27(36)24-13-21(17-34(22)24)20-7-8-29-25(28)14-20/h7-8,13-14,17,19,22-23H,2-6,9-12,15-16,18H2,1H3,(H,30,36)(H,31,35)/t22-,23+/m0/s1
InChIKeyCSNVUBRZPKUAIT-XZOQPEGZSA-N
MW496.63 g/mol
LogP2.68
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-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-methylpiperazin-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 71547948) has the molecular formula C27H37FN6O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-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-methylpiperazin-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 CID71547948
Molecular FormulaC27H37FN6O2
Molecular Weight496.63 g/mol
Exact Mass496.30
IUPAC NameN-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
SMILESCN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C27H37FN6O2/c1-32-9-11-33(12-10-32)18-23(19-5-3-2-4-6-19)31-26(35)15-22-16-30-27(36)24-13-21(17-34(22)24)20-7-8-29-25(28)14-20/h7-8,13-14,17,19,22-23H,2-6,9-12,15-16,18H2,1H3,(H,30,36)(H,31,35)/t22-,23+/m0/s1
InChIKeyCSNVUBRZPKUAIT-XZOQPEGZSA-N
XLogP2.68
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.68
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-methylpiperazin-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-methylpiperazin-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 71547948) is N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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 CN1CCN(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-methylpiperazin-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 CSNVUBRZPKUAIT-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H37FN6O2/c1-32-9-11-33(12-10-32)18-23(19-5-3-2-4-6-19)31-26(35)15-22-16-30-27(36)24-13-21(17-34(22)24)20-7-8-29-25(28)14-20/h7-8,13-14,17,19,22-23H,2-6,9-12,15-16,18H2,1H3,(H,30,36)(H,31,35)/t22-,23+/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-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-methylpiperazin-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 496.63 g/mol, XLogP of 2.68, 7 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-methylpiperazin-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 71547948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).