N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide

C27H40FN5O4 — CID 154677416

IUPACN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](COC)Cc1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H40FN5O4/c1-4-24(34)30-20(17-37-3)15-18-11-12-22(21(28)16-18)31-27(36)25(19-9-7-6-8-10-19)32-26(35)23-13-14-29-33(23)5-2/h11-14,16,19-20,25,27,31,36H,4-10,15,17H2,1-3H3,(H,30,34)(H,32,35)/t20-,25+,27?/m1/s1
InChIKeyXINKVGRHSRYBNN-PAZRZLAHSA-N
MW517.65 g/mol
LogP3.23
Rot. Bonds13

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154677416) has the molecular formula C27H40FN5O4 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154677416
Molecular FormulaC27H40FN5O4
Molecular Weight517.65 g/mol
Exact Mass517.31
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](COC)Cc1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H40FN5O4/c1-4-24(34)30-20(17-37-3)15-18-11-12-22(21(28)16-18)31-27(36)25(19-9-7-6-8-10-19)32-26(35)23-13-14-29-33(23)5-2/h11-14,16,19-20,25,27,31,36H,4-10,15,17H2,1-3H3,(H,30,34)(H,32,35)/t20-,25+,27?/m1/s1
InChIKeyXINKVGRHSRYBNN-PAZRZLAHSA-N
XLogP3.23
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide (CID 154677416) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](COC)Cc1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is XINKVGRHSRYBNN-PAZRZLAHSA-N. The full InChI is InChI=1S/C27H40FN5O4/c1-4-24(34)30-20(17-37-3)15-18-11-12-22(21(28)16-18)31-27(36)25(19-9-7-6-8-10-19)32-26(35)23-13-14-29-33(23)5-2/h11-14,16,19-20,25,27,31,36H,4-10,15,17H2,1-3H3,(H,30,34)(H,32,35)/t20-,25+,27?/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 3.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-methoxy-2-(propanoylamino)propyl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154677416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).