N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C38H50FN7O4 — CID 154618246

IUPACN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C38H50FN7O4/c1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2/h6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/t26-,34+,35-/m0/s1
InChIKeyBTKOQNCORBXUNI-ODZOTFPLSA-N
MW687.86 g/mol
LogP4.70
Rot. Bonds13

About N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154618246) has the molecular formula C38H50FN7O4 and a molecular weight of 687.86 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154618246
Molecular FormulaC38H50FN7O4
Molecular Weight687.86 g/mol
Exact Mass687.39
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C38H50FN7O4/c1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2/h6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/t26-,34+,35-/m0/s1
InChIKeyBTKOQNCORBXUNI-ODZOTFPLSA-N
XLogP4.70
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.86
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 154618246) is N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is BTKOQNCORBXUNI-ODZOTFPLSA-N. The full InChI is InChI=1S/C38H50FN7O4/c1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2/h6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/t26-,34+,35-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 687.86 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154618246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).