N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide

C33H36FN5O2 — CID 126681448

IUPACN-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)C)c3cccnc3)ccc2F)c1
InChIInChI=1S/C33H36FN5O2/c1-21(2)31(40)37-33(15-14-24-10-11-24,26-8-6-16-35-20-26)25-12-13-28(34)29(19-25)36-32(41)30-18-23(4)38-39(30)27-9-5-7-22(3)17-27/h5-9,12-13,16-21,24H,10-11,14-15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyKGXWYUFSQMOCHD-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.48
Rot. Bonds10

About N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide

N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide (PubChem CID 126681448) has the molecular formula C33H36FN5O2 and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
PubChem CID126681448
Molecular FormulaC33H36FN5O2
Molecular Weight553.68 g/mol
Exact Mass553.29
IUPAC NameN-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)C)c3cccnc3)ccc2F)c1
InChIInChI=1S/C33H36FN5O2/c1-21(2)31(40)37-33(15-14-24-10-11-24,26-8-6-16-35-20-26)25-12-13-28(34)29(19-25)36-32(41)30-18-23(4)38-39(30)27-9-5-7-22(3)17-27/h5-9,12-13,16-21,24H,10-11,14-15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyKGXWYUFSQMOCHD-UHFFFAOYSA-N
XLogP6.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide (CID 126681448) is N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide is Cc1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)C)c3cccnc3)ccc2F)c1.
What is the InChIKey of N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is KGXWYUFSQMOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O2/c1-21(2)31(40)37-33(15-14-24-10-11-24,26-8-6-16-35-20-26)25-12-13-28(34)29(19-25)36-32(41)30-18-23(4)38-39(30)27-9-5-7-22(3)17-27/h5-9,12-13,16-21,24H,10-11,14-15H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide?
N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-cyclopropyl-1-(2-methylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 126681448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).