(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone

C27H33ClFN7O — CID 147253201

IUPAC(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H33ClFN7O/c1-3-4-21-17-35(26-18(2)33-24(16-32-26)25-30-9-10-31-25)13-14-36(21)20-7-11-34(12-8-20)27(37)19-5-6-22(28)23(29)15-19/h5-6,9-10,15-16,20-21H,3-4,7-8,11-14,17H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyCNBYHTCQUSQLRT-NRFANRHFSA-N
MW526.06 g/mol
LogP4.56
Rot. Bonds6

About (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 147253201) has the molecular formula C27H33ClFN7O and a molecular weight of 526.06 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID147253201
Molecular FormulaC27H33ClFN7O
Molecular Weight526.06 g/mol
Exact Mass525.24
IUPAC Name(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H33ClFN7O/c1-3-4-21-17-35(26-18(2)33-24(16-32-26)25-30-9-10-31-25)13-14-36(21)20-7-11-34(12-8-20)27(37)19-5-6-22(28)23(29)15-19/h5-6,9-10,15-16,20-21H,3-4,7-8,11-14,17H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyCNBYHTCQUSQLRT-NRFANRHFSA-N
XLogP4.56
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-3-pyridin-2-yl-propionamide
CID 9800162
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-N-methyl-3-pyridin-2-yl-propionamide
CID 10270424
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
CID 59772541
(2-chlorophenyl)-[6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]methanone
CID 155739023
MAT-POS-61f37a1a-13
CID 156906257
Azole, 20
CID 11517747
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-3-pyridin-2-yl-propionamide
CID 9924758
3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-N-methyl-3-pyridin-2-yl-propionamide
CID 10222417
(3,4-dichlorophenyl)-[4-[[[6-(1H-imidazol-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10623145
(3,4-Dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10694580
5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
CID 11997121

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone (CID 147253201) is (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone is CCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is CNBYHTCQUSQLRT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33ClFN7O/c1-3-4-21-17-35(26-18(2)33-24(16-32-26)25-30-9-10-31-25)13-14-36(21)20-7-11-34(12-8-20)27(37)19-5-6-22(28)23(29)15-19/h5-6,9-10,15-16,20-21H,3-4,7-8,11-14,17H2,1-2H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 526.06 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[4-[(2S)-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 147253201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).