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

C31H33FN6O2 — CID 126681437

IUPACN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C31H33FN6O2/c1-20-15-29(38(37-20)26-7-3-5-23(16-26)18-33)30(40)35-28-17-24(10-11-27(28)32)31(36-21(2)39,13-12-22-8-9-22)25-6-4-14-34-19-25/h3-7,10-11,14-17,19,22H,8-9,12-13,18,33H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyIBDJRQXXAPBVJN-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.00
Rot. Bonds10

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

N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681437) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681437
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC NameN-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C31H33FN6O2/c1-20-15-29(38(37-20)26-7-3-5-23(16-26)18-33)30(40)35-28-17-24(10-11-27(28)32)31(36-21(2)39,13-12-22-8-9-22)25-6-4-14-34-19-25/h3-7,10-11,14-17,19,22H,8-9,12-13,18,33H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyIBDJRQXXAPBVJN-UHFFFAOYSA-N
XLogP5.00
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 126681437) is N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is CC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is IBDJRQXXAPBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-20-15-29(38(37-20)26-7-3-5-23(16-26)18-33)30(40)35-28-17-24(10-11-27(28)32)31(36-21(2)39,13-12-22-8-9-22)25-6-4-14-34-19-25/h3-7,10-11,14-17,19,22H,8-9,12-13,18,33H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-acetamido-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).