N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide

C58H59F3N12O5 — CID 170058644

IUPACN-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CCC(=O)Nc4cc(CCc5ccc(NC(=O)Nc6cc(C(C)(C)C)nn6-c6ccc(F)cc6)c(F)c5)ccn4)c3)cc2F)cc1
InChIInChI=1S/C58H59F3N12O5/c1-35-8-15-40(16-9-35)72-51(32-47(70-72)57(2,3)4)68-56(77)65-46-21-19-42(31-44(46)61)78-34-38-25-27-63-50(30-38)67-54(75)23-22-53(74)66-49-29-37(24-26-62-49)11-10-36-12-20-45(43(60)28-36)64-55(76)69-52-33-48(58(5,6)7)71-73(52)41-17-13-39(59)14-18-41/h8-9,12-21,24-33H,10-11,22-23,34H2,1-7H3,(H,62,66,74)(H,63,67,75)(H2,64,69,76)(H2,65,68,77)
InChIKeyUVFZVYPVTXWUDP-UHFFFAOYSA-N
MW1061.18 g/mol
LogP12.18
Rot. Bonds17

About N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide

N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide (PubChem CID 170058644) has the molecular formula C58H59F3N12O5 and a molecular weight of 1061.18 g/mol. Its IUPAC name is N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide
PubChem CID170058644
Molecular FormulaC58H59F3N12O5
Molecular Weight1061.18 g/mol
Exact Mass1060.47
IUPAC NameN-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CCC(=O)Nc4cc(CCc5ccc(NC(=O)Nc6cc(C(C)(C)C)nn6-c6ccc(F)cc6)c(F)c5)ccn4)c3)cc2F)cc1
InChIInChI=1S/C58H59F3N12O5/c1-35-8-15-40(16-9-35)72-51(32-47(70-72)57(2,3)4)68-56(77)65-46-21-19-42(31-44(46)61)78-34-38-25-27-63-50(30-38)67-54(75)23-22-53(74)66-49-29-37(24-26-62-49)11-10-36-12-20-45(43(60)28-36)64-55(76)69-52-33-48(58(5,6)7)71-73(52)41-17-13-39(59)14-18-41/h8-9,12-21,24-33H,10-11,22-23,34H2,1-7H3,(H,62,66,74)(H,63,67,75)(H2,64,69,76)(H2,65,68,77)
InChIKeyUVFZVYPVTXWUDP-UHFFFAOYSA-N
XLogP12.18
TPSA211.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.18
LogP ≤ 512.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide?
The IUPAC name of N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide (CID 170058644) is N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide.
What is the SMILES notation for N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide?
The canonical SMILES for N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CCC(=O)Nc4cc(CCc5ccc(NC(=O)Nc6cc(C(C)(C)C)nn6-c6ccc(F)cc6)c(F)c5)ccn4)c3)cc2F)cc1.
What is the InChIKey of N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide?
The InChIKey is UVFZVYPVTXWUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59F3N12O5/c1-35-8-15-40(16-9-35)72-51(32-47(70-72)57(2,3)4)68-56(77)65-46-21-19-42(31-44(46)61)78-34-38-25-27-63-50(30-38)67-54(75)23-22-53(74)66-49-29-37(24-26-62-49)11-10-36-12-20-45(43(60)28-36)64-55(76)69-52-33-48(58(5,6)7)71-73(52)41-17-13-39(59)14-18-41/h8-9,12-21,24-33H,10-11,22-23,34H2,1-7H3,(H,62,66,74)(H,63,67,75)(H2,64,69,76)(H2,65,68,77).
What are the key properties of N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide?
N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide has a molecular weight of 1061.18 g/mol, XLogP of 12.18, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide is sourced from PubChem (CID 170058644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).