(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C34H25F5N7O6+ — CID 59461647

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc[n+](C(=O)C(F)(F)F)c3)cnn12
InChIInChI=1S/C34H24F5N7O6/c1-16-19-7-9-25(21(19)6-5-20(16)32(50)51)44-31(49)27-12-26(30(48)40-13-17-4-8-23(35)24(36)11-17)43-28-22(14-41-46(27)28)29(47)42-18-3-2-10-45(15-18)33(52)34(37,38)39/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H3-,40,42,44,47,48,49,50,51)/p+1/t25-/m0/s1
InChIKeyUHHXEOCPQXIEDU-VWLOTQADSA-O
MW722.61 g/mol
LogP4.10
Rot. Bonds8

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461647) has the molecular formula C34H25F5N7O6+ and a molecular weight of 722.61 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461647
Molecular FormulaC34H25F5N7O6+
Molecular Weight722.61 g/mol
Exact Mass722.18
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc[n+](C(=O)C(F)(F)F)c3)cnn12
InChIInChI=1S/C34H24F5N7O6/c1-16-19-7-9-25(21(19)6-5-20(16)32(50)51)44-31(49)27-12-26(30(48)40-13-17-4-8-23(35)24(36)11-17)43-28-22(14-41-46(27)28)29(47)42-18-3-2-10-45(15-18)33(52)34(37,38)39/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H3-,40,42,44,47,48,49,50,51)/p+1/t25-/m0/s1
InChIKeyUHHXEOCPQXIEDU-VWLOTQADSA-O
XLogP4.10
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.61
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162646700
US9822124, Example 81
CID 118644356
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609284
US10138241, Example 56
CID 134328465
US11440913, Example 428
CID 155090224
5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013212
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013236
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461647) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc[n+](C(=O)C(F)(F)F)c3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is UHHXEOCPQXIEDU-VWLOTQADSA-O. The full InChI is InChI=1S/C34H24F5N7O6/c1-16-19-7-9-25(21(19)6-5-20(16)32(50)51)44-31(49)27-12-26(30(48)40-13-17-4-8-23(35)24(36)11-17)43-28-22(14-41-46(27)28)29(47)42-18-3-2-10-45(15-18)33(52)34(37,38)39/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H3-,40,42,44,47,48,49,50,51)/p+1/t25-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 722.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[[1-(2,2,2-trifluoroacetyl)pyridin-1-ium-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).