N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H29F4N5O — CID 118355764

IUPACN-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H29F4N5O/c31-24-12-11-22(29(36,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)37-28(40)26-17-27(30(32,33)34)38-39(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19H,9-10,13-14,18,35-36H2,(H,37,40)
InChIKeyNQFNNZJJOCPZCP-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.13
Rot. Bonds9

About N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355764) has the molecular formula C30H29F4N5O and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355764
Molecular FormulaC30H29F4N5O
Molecular Weight551.59 g/mol
Exact Mass551.23
IUPAC NameN-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H29F4N5O/c31-24-12-11-22(29(36,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)37-28(40)26-17-27(30(32,33)34)38-39(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19H,9-10,13-14,18,35-36H2,(H,37,40)
InChIKeyNQFNNZJJOCPZCP-UHFFFAOYSA-N
XLogP6.13
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355764) is N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NQFNNZJJOCPZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O/c31-24-12-11-22(29(36,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)37-28(40)26-17-27(30(32,33)34)38-39(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19H,9-10,13-14,18,35-36H2,(H,37,40).
What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).