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

C29H25FN6O6 — CID 12001434

About (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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 12001434) has the molecular formula C29H25FN6O6 and a molecular weight of 572.55 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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: 12001434
• Molecular Formula: C29H25FN6O6
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.18
• IUPAC Name: (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2c(F)cnn12
• InChI: InChI=1S/C29H25FN6O6/c1-13-16-6-7-20(18(16)5-4-17(13)29(40)41)34-28(39)23-10-22(33-25-19(30)12-32-36(23)25)27(38)31-11-15-3-8-24-21(9-15)35-26(37)14(2)42-24/h3-5,8-10,12,14,20H,6-7,11H2,1-2H3,(H,31,38)(H,34,39)(H,35,37)(H,40,41)/t14?,20-/m0/s1
• InChIKey: FQZYZCYHFROXCH-LGTGAQBVSA-N
• XLogP: 2.94
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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 12001434) is (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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 Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2c(F)cnn12.

What is the InChIKey of (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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 FQZYZCYHFROXCH-LGTGAQBVSA-N. The full InChI is InChI=1S/C29H25FN6O6/c1-13-16-6-7-20(18(16)5-4-17(13)29(40)41)34-28(39)23-10-22(33-25-19(30)12-32-36(23)25)27(38)31-11-15-3-8-24-21(9-15)35-26(37)14(2)42-24/h3-5,8-10,12,14,20H,6-7,11H2,1-2H3,(H,31,38)(H,34,39)(H,35,37)(H,40,41)/t14?,20-/m0/s1.

What are the key properties of (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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-[(2-methyl-3-oxo-4H-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 572.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-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 12001434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).