1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid

C33H30F6N8O6 — CID 160540005

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C29H30N8O4.C4F6O2/c38-25(37-14-12-36(13-15-37)22-5-2-19(3-6-22)27-30-9-1-10-31-27)18-35-11-8-20(17-35)28(39)32-21-4-7-24-23(16-21)26(29(40)41)34-33-24;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,9-10,16,20H,8,11-15,17-18H2,(H,32,39)(H,33,34)(H,40,41);/t20-;/m1./s1
InChIKeyQWQTZIZRLSAMRQ-VEIFNGETSA-N
MW748.64 g/mol
LogP3.58
Rot. Bonds8

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid

1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 160540005) has the molecular formula C33H30F6N8O6 and a molecular weight of 748.64 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
PubChem CID160540005
Molecular FormulaC33H30F6N8O6
Molecular Weight748.64 g/mol
Exact Mass748.22
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C29H30N8O4.C4F6O2/c38-25(37-14-12-36(13-15-37)22-5-2-19(3-6-22)27-30-9-1-10-31-27)18-35-11-8-20(17-35)28(39)32-21-4-7-24-23(16-21)26(29(40)41)34-33-24;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,9-10,16,20H,8,11-15,17-18H2,(H,32,39)(H,33,34)(H,40,41);/t20-;/m1./s1
InChIKeyQWQTZIZRLSAMRQ-VEIFNGETSA-N
XLogP3.58
TPSA181.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.64
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid with MolForge

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Related Compounds

US11407738, Cmpd No. 512
CID 126623767
3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 49770145
5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylic acid
CID 59723582
methyl 2-fluoro-5-[5-[[(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]benzoate
CID 68072724
6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68622441
methyl 5-[5-[[(3R)-3-ethyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]-2-fluorobenzoate
CID 71046993
6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 126623580
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid
CID 140679255
3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 143573412
5,6-difluoro-2-methylindazole-3-carboxylic acid;(5,6-difluoro-2-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159645203
butan-1-amine;tert-butyl N-butylcarbamate;bis(8-(4-fluorophenyl)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid);methane;2,2,2-trifluoroacetic acid
CID 160211286
1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
CID 160540004

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid (CID 160540005) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The InChIKey is QWQTZIZRLSAMRQ-VEIFNGETSA-N. The full InChI is InChI=1S/C29H30N8O4.C4F6O2/c38-25(37-14-12-36(13-15-37)22-5-2-19(3-6-22)27-30-9-1-10-31-27)18-35-11-8-20(17-35)28(39)32-21-4-7-24-23(16-21)26(29(40)41)34-33-24;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,9-10,16,20H,8,11-15,17-18H2,(H,32,39)(H,33,34)(H,40,41);/t20-;/m1./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 748.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 160540005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).