1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H30F3N5O2 — CID 118355759

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(CCC1CC1)(c1cccnc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O2/c1-40-29(13-12-20-10-11-20,23-7-4-14-35-19-23)22-6-3-8-24(16-22)36-28(39)26-17-27(30(31,32)33)37-38(26)25-9-2-5-21(15-25)18-34/h2-9,14-17,19-20H,10-13,18,34H2,1H3,(H,36,39)
InChIKeyHEQLXMARFGMGBQ-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.08
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355759) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355759
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(CCC1CC1)(c1cccnc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O2/c1-40-29(13-12-20-10-11-20,23-7-4-14-35-19-23)22-6-3-8-24(16-22)36-28(39)26-17-27(30(31,32)33)37-38(26)25-9-2-5-21(15-25)18-34/h2-9,14-17,19-20H,10-13,18,34H2,1H3,(H,36,39)
InChIKeyHEQLXMARFGMGBQ-UHFFFAOYSA-N
XLogP6.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355759) is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COC(CCC1CC1)(c1cccnc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HEQLXMARFGMGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-40-29(13-12-20-10-11-20,23-7-4-14-35-19-23)22-6-3-8-24(16-22)36-28(39)26-17-27(30(31,32)33)37-38(26)25-9-2-5-21(15-25)18-34/h2-9,14-17,19-20H,10-13,18,34H2,1H3,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-methoxy-1-pyridin-3-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).