3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C47H46N12O3 — CID 123225741

IUPAC3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESNc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2C2CCC(O)(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)CC2)n1
InChIInChI=1S/C47H46N12O3/c48-44-8-1-7-40(57-44)12-9-36-27-39(46(61)50-23-3-6-34-31-53-54-32-34)11-14-42(36)59-43(18-25-56-59)35-15-19-47(62,20-16-35)21-17-37-28-38(10-13-41(37)58-26-4-24-55-58)45(60)49-22-2-5-33-29-51-52-30-33/h1,4,7-8,10-11,13-14,18,24-32,35,62H,2-3,5-6,15-16,19-20,22-23H2,(H2,48,57)(H,49,60)(H,50,61)(H,51,52)(H,53,54)
InChIKeyJVQKRRKQTNMLSV-UHFFFAOYSA-N
MW826.97 g/mol
LogP5.05
Rot. Bonds13

About 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 123225741) has the molecular formula C47H46N12O3 and a molecular weight of 826.97 g/mol. Its IUPAC name is 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID123225741
Molecular FormulaC47H46N12O3
Molecular Weight826.97 g/mol
Exact Mass826.38
IUPAC Name3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESNc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2C2CCC(O)(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)CC2)n1
InChIInChI=1S/C47H46N12O3/c48-44-8-1-7-40(57-44)12-9-36-27-39(46(61)50-23-3-6-34-31-53-54-32-34)11-14-42(36)59-43(18-25-56-59)35-15-19-47(62,20-16-35)21-17-37-28-38(10-13-41(37)58-26-4-24-55-58)45(60)49-22-2-5-33-29-51-52-30-33/h1,4,7-8,10-11,13-14,18,24-32,35,62H,2-3,5-6,15-16,19-20,22-23H2,(H2,48,57)(H,49,60)(H,50,61)(H,51,52)(H,53,54)
InChIKeyJVQKRRKQTNMLSV-UHFFFAOYSA-N
XLogP5.05
TPSA210.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide with MolForge

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Related Compounds

3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203101
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide
CID 118203348
3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 123406685
3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide
CID 157481165
3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide
CID 160464129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 123225741) is 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Nc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2C2CCC(O)(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)CC2)n1.
What is the InChIKey of 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is JVQKRRKQTNMLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N12O3/c48-44-8-1-7-40(57-44)12-9-36-27-39(46(61)50-23-3-6-34-31-53-54-32-34)11-14-42(36)59-43(18-25-56-59)35-15-19-47(62,20-16-35)21-17-37-28-38(10-13-41(37)58-26-4-24-55-58)45(60)49-22-2-5-33-29-51-52-30-33/h1,4,7-8,10-11,13-14,18,24-32,35,62H,2-3,5-6,15-16,19-20,22-23H2,(H2,48,57)(H,49,60)(H,50,61)(H,51,52)(H,53,54).
What are the key properties of 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 826.97 g/mol, XLogP of 5.05, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[2-[2-(6-amino-2-pyridinyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-1-hydroxycyclohexyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 123225741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).