3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide

C29H36BrF2N7O — CID 166344460

IUPAC3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)(C)NC(=O)C3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)CC2)c1
InChIInChI=1S/C29H36BrF2N7O/c1-18-5-4-6-20(13-18)38-11-9-37(10-12-38)8-7-29(2,3)34-28(40)19-14-21(15-19)39-17-24(35-36-39)22-16-23(31)25(30)26(32)27(22)33/h4-6,13,16-17,19,21H,7-12,14-15,33H2,1-3H3,(H,34,40)
InChIKeyPZSTUSQQXJQAKM-UHFFFAOYSA-N
MW616.56 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide

3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide (PubChem CID 166344460) has the molecular formula C29H36BrF2N7O and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide
PubChem CID166344460
Molecular FormulaC29H36BrF2N7O
Molecular Weight616.56 g/mol
Exact Mass615.21
IUPAC Name3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)(C)NC(=O)C3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)CC2)c1
InChIInChI=1S/C29H36BrF2N7O/c1-18-5-4-6-20(13-18)38-11-9-37(10-12-38)8-7-29(2,3)34-28(40)19-14-21(15-19)39-17-24(35-36-39)22-16-23(31)25(30)26(32)27(22)33/h4-6,13,16-17,19,21H,7-12,14-15,33H2,1-3H3,(H,34,40)
InChIKeyPZSTUSQQXJQAKM-UHFFFAOYSA-N
XLogP4.93
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide (CID 166344460) is 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide is Cc1cccc(N2CCN(CCC(C)(C)NC(=O)C3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)CC2)c1.
What is the InChIKey of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide?
The InChIKey is PZSTUSQQXJQAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrF2N7O/c1-18-5-4-6-20(13-18)38-11-9-37(10-12-38)8-7-29(2,3)34-28(40)19-14-21(15-19)39-17-24(35-36-39)22-16-23(31)25(30)26(32)27(22)33/h4-6,13,16-17,19,21H,7-12,14-15,33H2,1-3H3,(H,34,40).
What are the key properties of 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide?
3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide has a molecular weight of 616.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-[2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 166344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).