4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

C49H58FN9O3S2 — CID 135266384

IUPAC4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(C)CC2)c(C2=CCCC(N3CCN(c4ccc(NSc5ccc(NSC6=CCCC=C6)c([N+](=O)[O-])c5)cc4)CC3)=C2)c(-c2ccc(F)cc2)n1C
InChIInChI=1S/C49H58FN9O3S2/c1-35-46(49(60)51-23-8-24-56-27-25-54(2)26-28-56)47(48(55(35)3)36-13-15-38(50)16-14-36)37-9-7-10-41(33-37)58-31-29-57(30-32-58)40-19-17-39(18-20-40)52-64-43-21-22-44(45(34-43)59(61)62)53-63-42-11-5-4-6-12-42/h5,9,11-22,33-34,52-53H,4,6-8,10,23-32H2,1-3H3,(H,51,60)
InChIKeyNVAGTXKRMKWEAK-UHFFFAOYSA-N
MW904.20 g/mol
LogP9.71
Rot. Bonds16

About 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (PubChem CID 135266384) has the molecular formula C49H58FN9O3S2 and a molecular weight of 904.20 g/mol. Its IUPAC name is 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
PubChem CID135266384
Molecular FormulaC49H58FN9O3S2
Molecular Weight904.20 g/mol
Exact Mass903.41
IUPAC Name4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(C)CC2)c(C2=CCCC(N3CCN(c4ccc(NSc5ccc(NSC6=CCCC=C6)c([N+](=O)[O-])c5)cc4)CC3)=C2)c(-c2ccc(F)cc2)n1C
InChIInChI=1S/C49H58FN9O3S2/c1-35-46(49(60)51-23-8-24-56-27-25-54(2)26-28-56)47(48(55(35)3)36-13-15-38(50)16-14-36)37-9-7-10-41(33-37)58-31-29-57(30-32-58)40-19-17-39(18-20-40)52-64-43-21-22-44(45(34-43)59(61)62)53-63-42-11-5-4-6-12-42/h5,9,11-22,33-34,52-53H,4,6-8,10,23-32H2,1-3H3,(H,51,60)
InChIKeyNVAGTXKRMKWEAK-UHFFFAOYSA-N
XLogP9.71
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.20
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?
The IUPAC name of 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (CID 135266384) is 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)c(C2=CCCC(N3CCN(c4ccc(NSc5ccc(NSC6=CCCC=C6)c([N+](=O)[O-])c5)cc4)CC3)=C2)c(-c2ccc(F)cc2)n1C.
What is the InChIKey of 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?
The InChIKey is NVAGTXKRMKWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN9O3S2/c1-35-46(49(60)51-23-8-24-56-27-25-54(2)26-28-56)47(48(55(35)3)36-13-15-38(50)16-14-36)37-9-7-10-41(33-37)58-31-29-57(30-32-58)40-19-17-39(18-20-40)52-64-43-21-22-44(45(34-43)59(61)62)53-63-42-11-5-4-6-12-42/h5,9,11-22,33-34,52-53H,4,6-8,10,23-32H2,1-3H3,(H,51,60).
What are the key properties of 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?
4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide has a molecular weight of 904.20 g/mol, XLogP of 9.71, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[[4-(cyclohexa-1,5-dien-1-ylsulfanylamino)-3-nitrophenyl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]-5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 135266384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).