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

C52H44F2N12O10 — CID 160587639

IUPAC(1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c(N)cnn23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c([N+](=O)[O-])cnn23)ccc1F
InChIInChI=1S/C26H21FN6O6.C26H23FN6O4/c1-13-8-14(2-6-18(13)27)11-28-25(35)21-10-20(30-23-22(33(38)39)12-29-32(21)23)24(34)31-19-7-4-15-9-16(26(36)37)3-5-17(15)19;1-13-8-14(2-6-18(13)27)11-29-25(35)22-10-21(31-23-19(28)12-30-33(22)23)24(34)32-20-7-4-15-9-16(26(36)37)3-5-17(15)20/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,34)(H,36,37);2-3,5-6,8-10,12,20H,4,7,11,28H2,1H3,(H,29,35)(H,32,34)(H,36,37)/t19-;20-/m00/s1
InChIKeyRCPGGIRNZKYZLF-CNBJXXAPSA-N
MW1034.99 g/mol
LogP5.94
Rot. Bonds13

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

(1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 160587639) has the molecular formula C52H44F2N12O10 and a molecular weight of 1034.99 g/mol. Its IUPAC name is (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID160587639
Molecular FormulaC52H44F2N12O10
Molecular Weight1034.99 g/mol
Exact Mass1034.33
IUPAC Name(1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c(N)cnn23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c([N+](=O)[O-])cnn23)ccc1F
InChIInChI=1S/C26H21FN6O6.C26H23FN6O4/c1-13-8-14(2-6-18(13)27)11-28-25(35)21-10-20(30-23-22(33(38)39)12-29-32(21)23)24(34)31-19-7-4-15-9-16(26(36)37)3-5-17(15)19;1-13-8-14(2-6-18(13)27)11-29-25(35)22-10-21(31-23-19(28)12-30-33(22)23)24(34)32-20-7-4-15-9-16(26(36)37)3-5-17(15)20/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,34)(H,36,37);2-3,5-6,8-10,12,20H,4,7,11,28H2,1H3,(H,29,35)(H,32,34)(H,36,37)/t19-;20-/m00/s1
InChIKeyRCPGGIRNZKYZLF-CNBJXXAPSA-N
XLogP5.94
TPSA320.54 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.99
LogP ≤ 55.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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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
(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
4-[[[3-Fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 12002050
4-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 12002052
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 160587639) is (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c(N)cnn23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc3c([N+](=O)[O-])cnn23)ccc1F.
What is the InChIKey of (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is RCPGGIRNZKYZLF-CNBJXXAPSA-N. The full InChI is InChI=1S/C26H21FN6O6.C26H23FN6O4/c1-13-8-14(2-6-18(13)27)11-28-25(35)21-10-20(30-23-22(33(38)39)12-29-32(21)23)24(34)31-19-7-4-15-9-16(26(36)37)3-5-17(15)19;1-13-8-14(2-6-18(13)27)11-29-25(35)22-10-21(31-23-19(28)12-30-33(22)23)24(34)32-20-7-4-15-9-16(26(36)37)3-5-17(15)20/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,34)(H,36,37);2-3,5-6,8-10,12,20H,4,7,11,28H2,1H3,(H,29,35)(H,32,34)(H,36,37)/t19-;20-/m00/s1.
What are the key properties of (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1034.99 g/mol, XLogP of 5.94, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-amino-7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 160587639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).