2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide

C43H54F2N12O5 — CID 154690579

IUPAC2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide
SMILES[H]/N=N/c1cccc(NCCCCC(=O)N2CCC(NC3=C(C(N)N4CCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)CN(C(C)=O)CC3)CC2)c1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C43H54F2N12O5/c1-25(58)56-18-14-32(31(24-56)41(46)57-19-11-26-20-29(27-22-49-54(2)23-27)30(40(44)45)21-36(26)57)50-28-12-16-55(17-13-28)38(60)8-3-4-15-48-33-6-5-7-34(53-47)39(33)43(62)51-35-9-10-37(59)52-42(35)61/h5-7,20-23,28,35,40-41,47-48,50H,3-4,8-19,24,46H2,1-2H3,(H,51,62)(H,52,59,61)/b53-47+
InChIKeyUHNYPPDNQHNQRJ-BFSXADBNSA-N
MW856.98 g/mol
LogP4.24
Rot. Bonds15

About 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide

2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 154690579) has the molecular formula C43H54F2N12O5 and a molecular weight of 856.98 g/mol. Its IUPAC name is 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide
PubChem CID154690579
Molecular FormulaC43H54F2N12O5
Molecular Weight856.98 g/mol
Exact Mass856.43
IUPAC Name2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide
SMILES[H]/N=N/c1cccc(NCCCCC(=O)N2CCC(NC3=C(C(N)N4CCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)CN(C(C)=O)CC3)CC2)c1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C43H54F2N12O5/c1-25(58)56-18-14-32(31(24-56)41(46)57-19-11-26-20-29(27-22-49-54(2)23-27)30(40(44)45)21-36(26)57)50-28-12-16-55(17-13-28)38(60)8-3-4-15-48-33-6-5-7-34(53-47)39(33)43(62)51-35-9-10-37(59)52-42(35)61/h5-7,20-23,28,35,40-41,47-48,50H,3-4,8-19,24,46H2,1-2H3,(H,51,62)(H,52,59,61)/b53-47+
InChIKeyUHNYPPDNQHNQRJ-BFSXADBNSA-N
XLogP4.24
TPSA223.24 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide?
The IUPAC name of 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 154690579) is 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide.
What is the SMILES notation for 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide?
The canonical SMILES for 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide is [H]/N=N/c1cccc(NCCCCC(=O)N2CCC(NC3=C(C(N)N4CCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)CN(C(C)=O)CC3)CC2)c1C(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide?
The InChIKey is UHNYPPDNQHNQRJ-BFSXADBNSA-N. The full InChI is InChI=1S/C43H54F2N12O5/c1-25(58)56-18-14-32(31(24-56)41(46)57-19-11-26-20-29(27-22-49-54(2)23-27)30(40(44)45)21-36(26)57)50-28-12-16-55(17-13-28)38(60)8-3-4-15-48-33-6-5-7-34(53-47)39(33)43(62)51-35-9-10-37(59)52-42(35)61/h5-7,20-23,28,35,40-41,47-48,50H,3-4,8-19,24,46H2,1-2H3,(H,51,62)(H,52,59,61)/b53-47+.
What are the key properties of 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide?
2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 856.98 g/mol, XLogP of 4.24, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[[1-acetyl-5-[amino-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-6-diazenyl-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 154690579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).