2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C34H39FN6O2 — CID 126681454

IUPAC2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C34H39FN6O2/c1-22-17-30(41(40-22)27-9-5-7-24(18-27)20-36)31(42)38-29-19-25(12-13-28(29)35)34(15-14-23-10-11-23,26-8-6-16-37-21-26)39-32(43)33(2,3)4/h5-9,12-13,16-19,21,23H,10-11,14-15,20,36H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyPJJCSYFHZTVLBT-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.02
Rot. Bonds10

About 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681454) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681454
Molecular FormulaC34H39FN6O2
Molecular Weight582.72 g/mol
Exact Mass582.31
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C34H39FN6O2/c1-22-17-30(41(40-22)27-9-5-7-24(18-27)20-36)31(42)38-29-19-25(12-13-28(29)35)34(15-14-23-10-11-23,26-8-6-16-37-21-26)39-32(43)33(2,3)4/h5-9,12-13,16-19,21,23H,10-11,14-15,20,36H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyPJJCSYFHZTVLBT-UHFFFAOYSA-N
XLogP6.02
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 126681454) is 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(CCC3CC3)(NC(=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PJJCSYFHZTVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-22-17-30(41(40-22)27-9-5-7-24(18-27)20-36)31(42)38-29-19-25(12-13-28(29)35)34(15-14-23-10-11-23,26-8-6-16-37-21-26)39-32(43)33(2,3)4/h5-9,12-13,16-19,21,23H,10-11,14-15,20,36H2,1-4H3,(H,38,42)(H,39,43).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).