7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C43H35F2N11O11 — CID 161140728

IUPAC7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])cnn23)ccc1F
InChIInChI=1S/C27H23FN6O6.C16H12FN5O5/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H,18,23)(H,24,25)/t20-;/m0./s1
InChIKeyUNKHAOUPIJMGSC-BDQAORGHSA-N
MW919.81 g/mol
LogP4.93
Rot. Bonds12

About 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 161140728) has the molecular formula C43H35F2N11O11 and a molecular weight of 919.81 g/mol. Its IUPAC name is 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID161140728
Molecular FormulaC43H35F2N11O11
Molecular Weight919.81 g/mol
Exact Mass919.25
IUPAC Name7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])cnn23)ccc1F
InChIInChI=1S/C27H23FN6O6.C16H12FN5O5/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H,18,23)(H,24,25)/t20-;/m0./s1
InChIKeyUNKHAOUPIJMGSC-BDQAORGHSA-N
XLogP4.93
TPSA297.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.81
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001249
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001340
(1R,2S)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001433
(1S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001521
(1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001522
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 23624269
(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24802607

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 161140728) is 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])cnn23)ccc1F.
What is the InChIKey of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is UNKHAOUPIJMGSC-BDQAORGHSA-N. The full InChI is InChI=1S/C27H23FN6O6.C16H12FN5O5/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H,18,23)(H,24,25)/t20-;/m0./s1.
What are the key properties of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 919.81 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 161140728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).