1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C24H23ClF3N7O2 — CID 59708524

IUPAC1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)N1CCNCC1
InChIInChI=1S/C24H23ClF3N7O2/c25-18-6-5-16(11-17(18)24(26,27)28)33-23(37)32-12-14-1-3-15(4-2-14)19-13-31-21(29)20(34-19)22(36)35-9-7-30-8-10-35/h1-6,11,13,30H,7-10,12H2,(H2,29,31)(H2,32,33,37)
InChIKeyNVUXFHCMFRMFKD-UHFFFAOYSA-N
MW533.94 g/mol
LogP3.77
Rot. Bonds5

About 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59708524) has the molecular formula C24H23ClF3N7O2 and a molecular weight of 533.94 g/mol. Its IUPAC name is 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID59708524
Molecular FormulaC24H23ClF3N7O2
Molecular Weight533.94 g/mol
Exact Mass533.16
IUPAC Name1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)N1CCNCC1
InChIInChI=1S/C24H23ClF3N7O2/c25-18-6-5-16(11-17(18)24(26,27)28)33-23(37)32-12-14-1-3-15(4-2-14)19-13-31-21(29)20(34-19)22(36)35-9-7-30-8-10-35/h1-6,11,13,30H,7-10,12H2,(H2,29,31)(H2,32,33,37)
InChIKeyNVUXFHCMFRMFKD-UHFFFAOYSA-N
XLogP3.77
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.94
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
1-(6-(2-Chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576686
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
6-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-(pyridin-2-yl)phenyl)-2-methylnicotinamide
CID 50898448
3-Amino-n-phenyl-6-(4-(piperidine-1-carbonyl)phenyl)pyrazine-2-carboxamide
CID 52937553
3-amino-N-[2-(4-aminopiperidin-1-yl)phenyl]-6-phenylpyrazine-2-carboxamide
CID 68187445
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[4-chloro-3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
CID 118873351
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 7998571
N-(4-chloro-3-(trifluoromethyl)phenyl)-1-methyl-4-(pyridin-4-ylmethylamino)-1H-imidazole-5-carboxamide
CID 44439449
1-(6-(2-Chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)-3-(ethylamino)azetidine-3-carboxamide
CID 44576715
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)acetamide
CID 44576716
3-amino-6-(2-chlorophenyl)-N-phenylpyrazine-2-carboxamide
CID 52937258

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 59708524) is 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)N1CCNCC1.
What is the InChIKey of 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NVUXFHCMFRMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O2/c25-18-6-5-16(11-17(18)24(26,27)28)33-23(37)32-12-14-1-3-15(4-2-14)19-13-31-21(29)20(34-19)22(36)35-9-7-30-8-10-35/h1-6,11,13,30H,7-10,12H2,(H2,29,31)(H2,32,33,37).
What are the key properties of 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 533.94 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-amino-6-(piperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59708524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).