3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide

C41H46N6O4 — CID 91663453

IUPAC3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)ccc1C
InChIInChI=1S/C41H46N6O4/c1-26-17-20-30(23-34(26)27(2)48)38(49)45-41(51,31-13-7-8-14-31)42-25-28-18-21-32(22-19-28)47-37(24-36(46-47)40(3,4)5)44-39(50)43-35-16-10-12-29-11-6-9-15-33(29)35/h6,9-12,15-24,31,42,51H,7-8,13-14,25H2,1-5H3,(H,45,49)(H2,43,44,50)
InChIKeyZQXATTIYSGUEHG-UHFFFAOYSA-N
MW686.86 g/mol
LogP7.83
Rot. Bonds10

About 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide

3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide (PubChem CID 91663453) has the molecular formula C41H46N6O4 and a molecular weight of 686.86 g/mol. Its IUPAC name is 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide
PubChem CID91663453
Molecular FormulaC41H46N6O4
Molecular Weight686.86 g/mol
Exact Mass686.36
IUPAC Name3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)ccc1C
InChIInChI=1S/C41H46N6O4/c1-26-17-20-30(23-34(26)27(2)48)38(49)45-41(51,31-13-7-8-14-31)42-25-28-18-21-32(22-19-28)47-37(24-36(46-47)40(3,4)5)44-39(50)43-35-16-10-12-29-11-6-9-15-33(29)35/h6,9-12,15-24,31,42,51H,7-8,13-14,25H2,1-5H3,(H,45,49)(H2,43,44,50)
InChIKeyZQXATTIYSGUEHG-UHFFFAOYSA-N
XLogP7.83
TPSA137.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 57.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide?
The IUPAC name of 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide (CID 91663453) is 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide?
The canonical SMILES for 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide is CC(=O)c1cc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)ccc1C.
What is the InChIKey of 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide?
The InChIKey is ZQXATTIYSGUEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O4/c1-26-17-20-30(23-34(26)27(2)48)38(49)45-41(51,31-13-7-8-14-31)42-25-28-18-21-32(22-19-28)47-37(24-36(46-47)40(3,4)5)44-39(50)43-35-16-10-12-29-11-6-9-15-33(29)35/h6,9-12,15-24,31,42,51H,7-8,13-14,25H2,1-5H3,(H,45,49)(H2,43,44,50).
What are the key properties of 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide?
3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide has a molecular weight of 686.86 g/mol, XLogP of 7.83, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]-4-methylbenzamide is sourced from PubChem (CID 91663453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).