4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C32H35FN6O — CID 139801400

IUPAC4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2c3c(nn2-c2ccccc2)CCCC3)cc1
InChIInChI=1S/C32H35FN6O/c33-25-12-16-27(17-13-25)37-21-18-36(19-22-37)20-23-38(32(40)24-10-14-26(34)15-11-24)31-29-8-4-5-9-30(29)35-39(31)28-6-2-1-3-7-28/h1-3,6-7,10-17H,4-5,8-9,18-23,34H2
InChIKeyCIKDVQQCNGZGQD-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.94
Rot. Bonds7

About 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801400) has the molecular formula C32H35FN6O and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801400
Molecular FormulaC32H35FN6O
Molecular Weight538.67 g/mol
Exact Mass538.29
IUPAC Name4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2c3c(nn2-c2ccccc2)CCCC3)cc1
InChIInChI=1S/C32H35FN6O/c33-25-12-16-27(17-13-25)37-21-18-36(19-22-37)20-23-38(32(40)24-10-14-26(34)15-11-24)31-29-8-4-5-9-30(29)35-39(31)28-6-2-1-3-7-28/h1-3,6-7,10-17H,4-5,8-9,18-23,34H2
InChIKeyCIKDVQQCNGZGQD-UHFFFAOYSA-N
XLogP4.94
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801679
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801670
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801464
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
CID 139801456
4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 139801395
4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801442
4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801458
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801450
N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801627
4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801446
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
CID 139801631
4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801498

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801400) is 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2c3c(nn2-c2ccccc2)CCCC3)cc1.
What is the InChIKey of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is CIKDVQQCNGZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O/c33-25-12-16-27(17-13-25)37-21-18-36(19-22-37)20-23-38(32(40)24-10-14-26(34)15-11-24)31-29-8-4-5-9-30(29)35-39(31)28-6-2-1-3-7-28/h1-3,6-7,10-17H,4-5,8-9,18-23,34H2.
What are the key properties of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 538.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).