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

C29H28F4N6O — CID 118355646

IUPACN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C29H28F4N6O/c30-23-9-8-20(28(35,11-10-18-6-7-18)21-4-2-12-36-17-21)14-24(23)37-27(40)25-15-26(29(31,32)33)38-39(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18H,6-7,10-11,16,34-35H2,(H,37,40)
InChIKeyQXMQDWOYOXVOQZ-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.53
Rot. Bonds9

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

N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355646) has the molecular formula C29H28F4N6O and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355646
Molecular FormulaC29H28F4N6O
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C29H28F4N6O/c30-23-9-8-20(28(35,11-10-18-6-7-18)21-4-2-12-36-17-21)14-24(23)37-27(40)25-15-26(29(31,32)33)38-39(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18H,6-7,10-11,16,34-35H2,(H,37,40)
InChIKeyQXMQDWOYOXVOQZ-UHFFFAOYSA-N
XLogP5.53
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355646) is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1.
What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QXMQDWOYOXVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O/c30-23-9-8-20(28(35,11-10-18-6-7-18)21-4-2-12-36-17-21)14-24(23)37-27(40)25-15-26(29(31,32)33)38-39(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18H,6-7,10-11,16,34-35H2,(H,37,40).
What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).