4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C29H33F2N5O2 — CID 139801543

IUPAC4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C29H33F2N5O2/c1-34-28(24-4-2-3-5-26(24)33-34)36(29(38)20-6-9-22(32)10-7-20)17-16-35-14-12-19(13-15-35)27(37)23-11-8-21(30)18-25(23)31/h6-11,18-19H,2-5,12-17,32H2,1H3
InChIKeyFXMJIBPYETUERW-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.40
Rot. Bonds7

About 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801543) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801543
Molecular FormulaC29H33F2N5O2
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C29H33F2N5O2/c1-34-28(24-4-2-3-5-26(24)33-34)36(29(38)20-6-9-22(32)10-7-20)17-16-35-14-12-19(13-15-35)27(37)23-11-8-21(30)18-25(23)31/h6-11,18-19H,2-5,12-17,32H2,1H3
InChIKeyFXMJIBPYETUERW-UHFFFAOYSA-N
XLogP4.40
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.40
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

N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
4-[(4-Acetylphenyl)methyl]-5-(3,4-difluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 86279223
7,8-Dihydro-2-(4-acetylbenzyl)-3-(4-fluorophenylamino)-5,7,7-trimethyl-[2H]-imidazo-[1,2-a]pyrazolo[4,3-e]pyrimidin-4(5H)-one
CID 90409046
3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 137084692
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175712
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0008875
CID 155424234
US12409171, Name RG-0008872
CID 155424237
US12409171, Name RG-0014169
CID 155424241
US12409171, Name RG-0014060
CID 155424286

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801543) is 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is Cn1nc2c(c1N(CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)C(=O)c1ccc(N)cc1)CCCC2.
What is the InChIKey of 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is FXMJIBPYETUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c1-34-28(24-4-2-3-5-26(24)33-34)36(29(38)20-6-9-22(32)10-7-20)17-16-35-14-12-19(13-15-35)27(37)23-11-8-21(30)18-25(23)31/h6-11,18-19H,2-5,12-17,32H2,1H3.
What are the key properties of 4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
4-amino-N-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 521.61 g/mol, XLogP of 4.40, 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-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).