N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide

C39H30F2N7O3S+ — CID 170041173

IUPACN-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C39H29F2N7O3S/c1-23-35(39(50)43-36-31-5-3-4-6-33(31)47(44-36)20-25-7-11-27(40)12-8-25)52-22-46(23)29-15-16-34-32(19-29)37(42-38(49)30-17-18-51-24(30)2)45-48(34)21-26-9-13-28(41)14-10-26/h3-19,22H,20-21H2,1-2H3,(H-,42,43,44,45,49,50)/p+1
InChIKeyUTTFHXPPYWQUDK-UHFFFAOYSA-O
MW714.78 g/mol
LogP7.81
Rot. Bonds9

About N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide

N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide (PubChem CID 170041173) has the molecular formula C39H30F2N7O3S+ and a molecular weight of 714.78 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
PubChem CID170041173
Molecular FormulaC39H30F2N7O3S+
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC NameN-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C39H29F2N7O3S/c1-23-35(39(50)43-36-31-5-3-4-6-33(31)47(44-36)20-25-7-11-27(40)12-8-25)52-22-46(23)29-15-16-34-32(19-29)37(42-38(49)30-17-18-51-24(30)2)45-48(34)21-26-9-13-28(41)14-10-26/h3-19,22H,20-21H2,1-2H3,(H-,42,43,44,45,49,50)/p+1
InChIKeyUTTFHXPPYWQUDK-UHFFFAOYSA-O
XLogP7.81
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide (CID 170041173) is N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide is Cc1occc1C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The InChIKey is UTTFHXPPYWQUDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H29F2N7O3S/c1-23-35(39(50)43-36-31-5-3-4-6-33(31)47(44-36)20-25-7-11-27(40)12-8-25)52-22-46(23)29-15-16-34-32(19-29)37(42-38(49)30-17-18-51-24(30)2)45-48(34)21-26-9-13-28(41)14-10-26/h3-19,22H,20-21H2,1-2H3,(H-,42,43,44,45,49,50)/p+1.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide has a molecular weight of 714.78 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indazol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide is sourced from PubChem (CID 170041173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).