(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

C27H33F2N7O — CID 158719280

IUPAC(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(C3=NCC=N3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H33F2N7O/c1-4-20-16-35(26-18(3)33-24(14-32-26)25-30-9-10-31-25)17(2)15-36(20)21-7-11-34(12-8-21)27(37)19-5-6-22(28)23(29)13-19/h5-6,9,13-14,17,20-21H,4,7-8,10-12,15-16H2,1-3H3/t17-,20+/m1/s1
InChIKeyIJSACRHJXCTALE-XLIONFOSSA-N
MW509.61 g/mol
LogP3.49
Rot. Bonds5

About (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 158719280) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID158719280
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC Name(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(C3=NCC=N3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H33F2N7O/c1-4-20-16-35(26-18(3)33-24(14-32-26)25-30-9-10-31-25)17(2)15-36(20)21-7-11-34(12-8-21)27(37)19-5-6-22(28)23(29)13-19/h5-6,9,13-14,17,20-21H,4,7-8,10-12,15-16H2,1-3H3/t17-,20+/m1/s1
InChIKeyIJSACRHJXCTALE-XLIONFOSSA-N
XLogP3.49
TPSA77.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 73173414
methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]acetate
CID 58768080
(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 73173216
[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 24849976
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-[(1-methylcyclopropyl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 58768073
[4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 58768028
5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
CID 11996960
5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide
CID 58830423
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone
CID 24850016
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
CID 88978299
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 58768037

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 158719280) is (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(C3=NCC=N3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is IJSACRHJXCTALE-XLIONFOSSA-N. The full InChI is InChI=1S/C27H33F2N7O/c1-4-20-16-35(26-18(3)33-24(14-32-26)25-30-9-10-31-25)17(2)15-36(20)21-7-11-34(12-8-21)27(37)19-5-6-22(28)23(29)13-19/h5-6,9,13-14,17,20-21H,4,7-8,10-12,15-16H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 509.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 158719280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).