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

C29H25F6N5O3S — CID 58311538

IUPACN-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C1N=C(N2C[C@H](NC(=O)C3CC3)C[C@@H]2CO)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H25F6N5O3S/c30-28(31,32)19-5-4-17(22(9-19)29(33,34)35)12-40-23-6-1-15(7-18(23)11-36-40)8-24-26(43)38-27(44-24)39-13-20(10-21(39)14-41)37-25(42)16-2-3-16/h1,4-9,11,16,20-21,41H,2-3,10,12-14H2,(H,37,42)/b24-8-/t20-,21-/m1/s1
InChIKeyKEXXTZONTRYUBL-GRRKYOMMSA-N
MW637.61 g/mol
LogP5.05
Rot. Bonds6

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

N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 58311538) has the molecular formula C29H25F6N5O3S and a molecular weight of 637.61 g/mol. Its IUPAC name is N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID58311538
Molecular FormulaC29H25F6N5O3S
Molecular Weight637.61 g/mol
Exact Mass637.16
IUPAC NameN-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C1N=C(N2C[C@H](NC(=O)C3CC3)C[C@@H]2CO)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H25F6N5O3S/c30-28(31,32)19-5-4-17(22(9-19)29(33,34)35)12-40-23-6-1-15(7-18(23)11-36-40)8-24-26(43)38-27(44-24)39-13-20(10-21(39)14-41)37-25(42)16-2-3-16/h1,4-9,11,16,20-21,41H,2-3,10,12-14H2,(H,37,42)/b24-8-/t20-,21-/m1/s1
InChIKeyKEXXTZONTRYUBL-GRRKYOMMSA-N
XLogP5.05
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 55.05
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'}

Analyze N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

CID 53250302
CID 53250302
CID 53356016
CID 53356016
CID 53356120
CID 53356120
CID 54674247
CID 54674247
CID 58311509
CID 58311509
CID 58311535
CID 58311535
CID 58311540
CID 58311540
CID 58311546
CID 58311546
CID 58311547
CID 58311547
CID 58311554
CID 58311554
CID 58311555
CID 58311555
CID 58311556
CID 58311556

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 58311538) is N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide is O=C1N=C(N2C[C@H](NC(=O)C3CC3)C[C@@H]2CO)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is KEXXTZONTRYUBL-GRRKYOMMSA-N. The full InChI is InChI=1S/C29H25F6N5O3S/c30-28(31,32)19-5-4-17(22(9-19)29(33,34)35)12-40-23-6-1-15(7-18(23)11-36-40)8-24-26(43)38-27(44-24)39-13-20(10-21(39)14-41)37-25(42)16-2-3-16/h1,4-9,11,16,20-21,41H,2-3,10,12-14H2,(H,37,42)/b24-8-/t20-,21-/m1/s1.
What are the key properties of N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 637.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).