N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H48FN7O4 — CID 169160689

IUPACN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C34H48FN7O4/c1-6-28(43)38-30(34(46)41-17-16-40(5)20(3)19-41)21(4)24-12-13-26(25(35)18-24)37-33(45)31(29(22-8-9-22)23-10-11-23)39-32(44)27-14-15-36-42(27)7-2/h12-15,18,20-23,29-31H,6-11,16-17,19H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t20-,21-,30+,31-/m0/s1
InChIKeyHMUBUDHQLWRSAF-UMIVOLPYSA-N
MW637.80 g/mol
LogP3.38
Rot. Bonds13

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160689) has the molecular formula C34H48FN7O4 and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID169160689
Molecular FormulaC34H48FN7O4
Molecular Weight637.80 g/mol
Exact Mass637.38
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C34H48FN7O4/c1-6-28(43)38-30(34(46)41-17-16-40(5)20(3)19-41)21(4)24-12-13-26(25(35)18-24)37-33(45)31(29(22-8-9-22)23-10-11-23)39-32(44)27-14-15-36-42(27)7-2/h12-15,18,20-23,29-31H,6-11,16-17,19H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t20-,21-,30+,31-/m0/s1
InChIKeyHMUBUDHQLWRSAF-UMIVOLPYSA-N
XLogP3.38
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 169160689) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is HMUBUDHQLWRSAF-UMIVOLPYSA-N. The full InChI is InChI=1S/C34H48FN7O4/c1-6-28(43)38-30(34(46)41-17-16-40(5)20(3)19-41)21(4)24-12-13-26(25(35)18-24)37-33(45)31(29(22-8-9-22)23-10-11-23)39-32(44)27-14-15-36-42(27)7-2/h12-15,18,20-23,29-31H,6-11,16-17,19H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t20-,21-,30+,31-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).