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

C30H28F6N6O4S2 — CID 58311554

IUPAC1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C1N=C(N2CCC(C(=O)NS(=O)(=O)N3CCCC3)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H28F6N6O4S2/c31-29(32,33)22-5-4-20(23(15-22)30(34,35)36)17-42-24-6-3-18(13-21(24)16-37-42)14-25-27(44)38-28(47-25)40-11-7-19(8-12-40)26(43)39-48(45,46)41-9-1-2-10-41/h3-6,13-16,19H,1-2,7-12,17H2,(H,39,43)/b25-14-
InChIKeyYSPSSVLGPDQGKM-QFEZKATASA-N
MW714.71 g/mol
LogP5.26
Rot. Bonds6

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

1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 58311554) has the molecular formula C30H28F6N6O4S2 and a molecular weight of 714.71 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID58311554
Molecular FormulaC30H28F6N6O4S2
Molecular Weight714.71 g/mol
Exact Mass714.15
IUPAC Name1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C1N=C(N2CCC(C(=O)NS(=O)(=O)N3CCCC3)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H28F6N6O4S2/c31-29(32,33)22-5-4-20(23(15-22)30(34,35)36)17-42-24-6-3-18(13-21(24)16-37-42)14-25-27(44)38-28(47-25)40-11-7-19(8-12-40)26(43)39-48(45,46)41-9-1-2-10-41/h3-6,13-16,19H,1-2,7-12,17H2,(H,39,43)/b25-14-
InChIKeyYSPSSVLGPDQGKM-QFEZKATASA-N
XLogP5.26
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (CID 58311554) is 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is O=C1N=C(N2CCC(C(=O)NS(=O)(=O)N3CCCC3)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is YSPSSVLGPDQGKM-QFEZKATASA-N. The full InChI is InChI=1S/C30H28F6N6O4S2/c31-29(32,33)22-5-4-20(23(15-22)30(34,35)36)17-42-24-6-3-18(13-21(24)16-37-42)14-25-27(44)38-28(47-25)40-11-7-19(8-12-40)26(43)39-48(45,46)41-9-1-2-10-41/h3-6,13-16,19H,1-2,7-12,17H2,(H,39,43)/b25-14-.
What are the key properties of 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 714.71 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58311554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).