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

C28H33FN4O4 — CID 118568930

IUPACN-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)N(C)C)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O4/c1-32(2)28(35)26(18-9-6-5-7-10-18)30-27(34)21-17-22(25-23(36-3)11-8-12-24(25)37-4)33(31-21)20-15-13-19(29)14-16-20/h8,11-18,26H,5-7,9-10H2,1-4H3,(H,30,34)/t26-/m0/s1
InChIKeyXDPWGAPPBCBLKQ-SANMLTNESA-N
MW508.59 g/mol
LogP4.46
Rot. Bonds8

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

N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 118568930) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID118568930
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC NameN-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)N(C)C)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O4/c1-32(2)28(35)26(18-9-6-5-7-10-18)30-27(34)21-17-22(25-23(36-3)11-8-12-24(25)37-4)33(31-21)20-15-13-19(29)14-16-20/h8,11-18,26H,5-7,9-10H2,1-4H3,(H,30,34)/t26-/m0/s1
InChIKeyXDPWGAPPBCBLKQ-SANMLTNESA-N
XLogP4.46
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 118568930) is N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)N(C)C)C2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is XDPWGAPPBCBLKQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-32(2)28(35)26(18-9-6-5-7-10-18)30-27(34)21-17-22(25-23(36-3)11-8-12-24(25)37-4)33(31-21)20-15-13-19(29)14-16-20/h8,11-18,26H,5-7,9-10H2,1-4H3,(H,30,34)/t26-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).