N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

C33H35FN4O4 — CID 118568915

IUPACN-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4/c1-41-28-14-9-15-29(42-2)30(28)27-20-26(37-38(27)25-18-16-24(34)17-19-25)32(39)36-31(23-12-7-4-8-13-23)33(40)35-21-22-10-5-3-6-11-22/h3,5-6,9-11,14-20,23,31H,4,7-8,12-13,21H2,1-2H3,(H,35,40)(H,36,39)/t31-/m0/s1
InChIKeyYZHOANFTQGINSG-HKBQPEDESA-N
MW570.67 g/mol
LogP5.69
Rot. Bonds10

About N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 118568915) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID118568915
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC NameN-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4/c1-41-28-14-9-15-29(42-2)30(28)27-20-26(37-38(27)25-18-16-24(34)17-19-25)32(39)36-31(23-12-7-4-8-13-23)33(40)35-21-22-10-5-3-6-11-22/h3,5-6,9-11,14-20,23,31H,4,7-8,12-13,21H2,1-2H3,(H,35,40)(H,36,39)/t31-/m0/s1
InChIKeyYZHOANFTQGINSG-HKBQPEDESA-N
XLogP5.69
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 118568915) is N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is YZHOANFTQGINSG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-41-28-14-9-15-29(42-2)30(28)27-20-26(37-38(27)25-18-16-24(34)17-19-25)32(39)36-31(23-12-7-4-8-13-23)33(40)35-21-22-10-5-3-6-11-22/h3,5-6,9-11,14-20,23,31H,4,7-8,12-13,21H2,1-2H3,(H,35,40)(H,36,39)/t31-/m0/s1.
What are the key properties of N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).