N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H50FN7O4 — CID 154618082

IUPACN-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1
InChIInChI=1S/C34H50FN7O4/c1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23-,30-,31+/m0/s1
InChIKeyJDSSFPXQERISQM-IQZBKQQSSA-N
MW639.82 g/mol
LogP3.77
Rot. Bonds12

About N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154618082) has the molecular formula C34H50FN7O4 and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID154618082
Molecular FormulaC34H50FN7O4
Molecular Weight639.82 g/mol
Exact Mass639.39
IUPAC NameN-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1
InChIInChI=1S/C34H50FN7O4/c1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23-,30-,31+/m0/s1
InChIKeyJDSSFPXQERISQM-IQZBKQQSSA-N
XLogP3.77
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.82
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 154618082) is N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)[C@@H](C)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is JDSSFPXQERISQM-IQZBKQQSSA-N. The full InChI is InChI=1S/C34H50FN7O4/c1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23-,30-,31+/m0/s1.
What are the key properties of N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 639.82 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).