N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

C27H23F6N5O3S — CID 53250302

IUPACN-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1
InChIInChI=1S/C27H23F6N5O3S/c1-14(40)35-19-9-20(13-39)37(12-19)25-36-24(41)23(42-25)7-15-2-5-22-17(6-15)10-34-38(22)11-16-3-4-18(26(28,29)30)8-21(16)27(31,32)33/h2-8,10,19-20,39H,9,11-13H2,1H3,(H,35,40)/b23-7+/t19-,20-/m1/s1
InChIKeyONSBOIZPFRSBQY-JNOWKQRRSA-N
MW611.57 g/mol
LogP4.66
Rot. Bonds5

About N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (PubChem CID 53250302) has the molecular formula C27H23F6N5O3S and a molecular weight of 611.57 g/mol. Its IUPAC name is N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
PubChem CID53250302
Molecular FormulaC27H23F6N5O3S
Molecular Weight611.57 g/mol
Exact Mass611.14
IUPAC NameN-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1
InChIInChI=1S/C27H23F6N5O3S/c1-14(40)35-19-9-20(13-39)37(12-19)25-36-24(41)23(42-25)7-15-2-5-22-17(6-15)10-34-38(22)11-16-3-4-18(26(28,29)30)8-21(16)27(31,32)33/h2-8,10,19-20,39H,9,11-13H2,1H3,(H,35,40)/b23-7+/t19-,20-/m1/s1
InChIKeyONSBOIZPFRSBQY-JNOWKQRRSA-N
XLogP4.66
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (CID 53250302) is N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1.
What is the InChIKey of N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is ONSBOIZPFRSBQY-JNOWKQRRSA-N. The full InChI is InChI=1S/C27H23F6N5O3S/c1-14(40)35-19-9-20(13-39)37(12-19)25-36-24(41)23(42-25)7-15-2-5-22-17(6-15)10-34-38(22)11-16-3-4-18(26(28,29)30)8-21(16)27(31,32)33/h2-8,10,19-20,39H,9,11-13H2,1H3,(H,35,40)/b23-7+/t19-,20-/m1/s1.
What are the key properties of N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 611.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 53250302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).