1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide

C34H38F3N5O3 — CID 44528348

IUPAC1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide
SMILESCCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C34H38F3N5O3/c1-4-42-29-18-23(17-28(26(29)20-39-42)41-15-9-14-31(41)44)32(45)40-27(16-22-10-6-5-7-11-22)30(43)21-38-33(2,3)24-12-8-13-25(19-24)34(35,36)37/h5-8,10-13,17-20,27,30,38,43H,4,9,14-16,21H2,1-3H3,(H,40,45)/t27-,30+/m0/s1
InChIKeyVKXBGRGBSIALJG-BHBYDHKZSA-N
MW621.70 g/mol
LogP5.43
Rot. Bonds11

About 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide

1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide (PubChem CID 44528348) has the molecular formula C34H38F3N5O3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide
PubChem CID44528348
Molecular FormulaC34H38F3N5O3
Molecular Weight621.70 g/mol
Exact Mass621.29
IUPAC Name1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide
SMILESCCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C34H38F3N5O3/c1-4-42-29-18-23(17-28(26(29)20-39-42)41-15-9-14-31(41)44)32(45)40-27(16-22-10-6-5-7-11-22)30(43)21-38-33(2,3)24-12-8-13-25(19-24)34(35,36)37/h5-8,10-13,17-20,27,30,38,43H,4,9,14-16,21H2,1-3H3,(H,40,45)/t27-,30+/m0/s1
InChIKeyVKXBGRGBSIALJG-BHBYDHKZSA-N
XLogP5.43
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide?
The IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide (CID 44528348) is 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide is CCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide?
The InChIKey is VKXBGRGBSIALJG-BHBYDHKZSA-N. The full InChI is InChI=1S/C34H38F3N5O3/c1-4-42-29-18-23(17-28(26(29)20-39-42)41-15-9-14-31(41)44)32(45)40-27(16-22-10-6-5-7-11-22)30(43)21-38-33(2,3)24-12-8-13-25(19-24)34(35,36)37/h5-8,10-13,17-20,27,30,38,43H,4,9,14-16,21H2,1-3H3,(H,40,45)/t27-,30+/m0/s1.
What are the key properties of 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide?
1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide is sourced from PubChem (CID 44528348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).