(1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C24H20ClFN6O3 — CID 59462696

About (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462696) has the molecular formula C24H20ClFN6O3 and a molecular weight of 494.91 g/mol. Its IUPAC name is (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462696
• Molecular Formula: C24H20ClFN6O3
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.13
• IUPAC Name: (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc(F)c(Cl)c3)n[nH]c12
• InChI: InChI=1S/C24H20ClFN6O3/c1-11-13-5-7-18(15(13)4-3-14(11)24(34)35)30-23(33)21-19-20(28-10-29-21)22(32-31-19)27-9-12-2-6-17(26)16(25)8-12/h2-4,6,8,10,18H,5,7,9H2,1H3,(H,30,33)(H,34,35)(H2,27,31,32)/t18-/m0/s1
• InChIKey: UUXKAZFOGRSGAK-SFHVURJKSA-N
• XLogP: 4.18
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462696) is (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc(F)c(Cl)c3)n[nH]c12.

What is the InChIKey of (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is UUXKAZFOGRSGAK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClFN6O3/c1-11-13-5-7-18(15(13)4-3-14(11)24(34)35)30-23(33)21-19-20(28-10-29-21)22(32-31-19)27-9-12-2-6-17(26)16(25)8-12/h2-4,6,8,10,18H,5,7,9H2,1H3,(H,30,33)(H,34,35)(H2,27,31,32)/t18-/m0/s1.

What are the key properties of (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 494.91 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).