2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide

C34H44FN7O4 — CID 154618226

IUPAC2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-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/C34H44FN7O4/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/h8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23+,30+,31-/m1/s1
InChIKeyCWBQEMIEWPMQCB-IOXZGIIBSA-N
MW633.77 g/mol
LogP3.36
Rot. Bonds12

About 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide

2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide (PubChem CID 154618226) has the molecular formula C34H44FN7O4 and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
PubChem CID154618226
Molecular FormulaC34H44FN7O4
Molecular Weight633.77 g/mol
Exact Mass633.34
IUPAC Name2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-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/C34H44FN7O4/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/h8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23+,30+,31-/m1/s1
InChIKeyCWBQEMIEWPMQCB-IOXZGIIBSA-N
XLogP3.36
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide (CID 154618226) is 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-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 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?
The InChIKey is CWBQEMIEWPMQCB-IOXZGIIBSA-N. The full InChI is InChI=1S/C34H44FN7O4/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/h8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t22-,23+,30+,31-/m1/s1.
What are the key properties of 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide?
2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154618226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).