N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide

C32H33N7O3 — CID 145439049

IUPACN-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide
SMILESCOc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2(CCNC=O)CCc2cnn3ccccc23)c1
InChIInChI=1S/C32H33N7O3/c1-42-29-6-4-5-24(17-29)21-38-31(41)37(28-10-8-25(9-11-28)27-18-34-35-19-27)22-32(38,14-15-33-23-40)13-12-26-20-36-39-16-3-2-7-30(26)39/h2-11,16-20,23H,12-15,21-22H2,1H3,(H,33,40)(H,34,35)
InChIKeyFYIQFMPYLBDKNT-UHFFFAOYSA-N
MW563.66 g/mol
LogP4.68
Rot. Bonds12

About N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide

N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide (PubChem CID 145439049) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide
PubChem CID145439049
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC NameN-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide
SMILESCOc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2(CCNC=O)CCc2cnn3ccccc23)c1
InChIInChI=1S/C32H33N7O3/c1-42-29-6-4-5-24(17-29)21-38-31(41)37(28-10-8-25(9-11-28)27-18-34-35-19-27)22-32(38,14-15-33-23-40)13-12-26-20-36-39-16-3-2-7-30(26)39/h2-11,16-20,23H,12-15,21-22H2,1H3,(H,33,40)(H,34,35)
InChIKeyFYIQFMPYLBDKNT-UHFFFAOYSA-N
XLogP4.68
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide?
The IUPAC name of N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide (CID 145439049) is N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide?
The canonical SMILES for N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide is COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2(CCNC=O)CCc2cnn3ccccc23)c1.
What is the InChIKey of N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide?
The InChIKey is FYIQFMPYLBDKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-42-29-6-4-5-24(17-29)21-38-31(41)37(28-10-8-25(9-11-28)27-18-34-35-19-27)22-32(38,14-15-33-23-40)13-12-26-20-36-39-16-3-2-7-30(26)39/h2-11,16-20,23H,12-15,21-22H2,1H3,(H,33,40)(H,34,35).
What are the key properties of N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide?
N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide has a molecular weight of 563.66 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-4-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-4-yl]ethyl]formamide is sourced from PubChem (CID 145439049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).