(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C29H25FN8O5 — CID 89242571

IUPAC(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILES[H]/N=C/N1/C(=N/[H])COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4ncc(F)c4n3)cc21
InChIInChI=1S/C29H25FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)36-28(40)23-9-21(35-26-19(30)11-34-38(23)26)27(39)33-10-15-2-7-24-22(8-15)37(13-31)25(32)12-43-24/h2-4,7-9,11,13,20,31-32H,5-6,10,12H2,1H3,(H,33,39)(H,36,40)(H,41,42)/b31-13+,32-25+/t20-/m0/s1
InChIKeyOCJRGAMZEQBCBN-NDFWPZOPSA-N
MW584.57 g/mol
LogP3.01
Rot. Bonds7

About (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 89242571) has the molecular formula C29H25FN8O5 and a molecular weight of 584.57 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID89242571
Molecular FormulaC29H25FN8O5
Molecular Weight584.57 g/mol
Exact Mass584.19
IUPAC Name(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILES[H]/N=C/N1/C(=N/[H])COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4ncc(F)c4n3)cc21
InChIInChI=1S/C29H25FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)36-28(40)23-9-21(35-26-19(30)11-34-38(23)26)27(39)33-10-15-2-7-24-22(8-15)37(13-31)25(32)12-43-24/h2-4,7-9,11,13,20,31-32H,5-6,10,12H2,1H3,(H,33,39)(H,36,40)(H,41,42)/b31-13+,32-25+/t20-/m0/s1
InChIKeyOCJRGAMZEQBCBN-NDFWPZOPSA-N
XLogP3.01
TPSA185.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 89242571) is (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]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-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is [H]/N=C/N1/C(=N/[H])COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4ncc(F)c4n3)cc21.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is OCJRGAMZEQBCBN-NDFWPZOPSA-N. The full InChI is InChI=1S/C29H25FN8O5/c1-14-16-5-6-20(18(16)4-3-17(14)29(41)42)36-28(40)23-9-21(35-26-19(30)11-34-38(23)26)27(39)33-10-15-2-7-24-22(8-15)37(13-31)25(32)12-43-24/h2-4,7-9,11,13,20,31-32H,5-6,10,12H2,1H3,(H,33,39)(H,36,40)(H,41,42)/b31-13+,32-25+/t20-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 584.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[(3-imino-4-methanimidoyl-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 89242571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).