(1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid

C25H20F4N6O3 — CID 143588035

About (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid

(1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid (PubChem CID 143588035) has the molecular formula C25H20F4N6O3 and a molecular weight of 528.47 g/mol. Its IUPAC name is (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid
• PubChem CID: 143588035
• Molecular Formula: C25H20F4N6O3
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.15
• IUPAC Name: (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid
• SMILES: C=C1C2=C(C=CC1C(=O)O)[C@@H](NC(=O)c1ncnc3c(NCc4ccc(F)c(C(F)(F)F)c4)n[nH]c13)CC2
• InChI: InChI=1S/C25H20F4N6O3/c1-11-13-5-7-18(15(13)4-3-14(11)24(37)38)33-23(36)21-19-20(31-10-32-21)22(35-34-19)30-9-12-2-6-17(26)16(8-12)25(27,28)29/h2-4,6,8,10,14,18H,1,5,7,9H2,(H,33,36)(H,37,38)(H2,30,34,35)/t14?,18-/m0/s1
• InChIKey: OKZRTERGPYRUNI-IBYPIGCZSA-N
• XLogP: 4.14
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid (CID 143588035) is (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid is C=C1C2=C(C=CC1C(=O)O)[C@@H](NC(=O)c1ncnc3c(NCc4ccc(F)c(C(F)(F)F)c4)n[nH]c13)CC2.

What is the InChIKey of (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid?

The InChIKey is OKZRTERGPYRUNI-IBYPIGCZSA-N. The full InChI is InChI=1S/C25H20F4N6O3/c1-11-13-5-7-18(15(13)4-3-14(11)24(37)38)33-23(36)21-19-20(31-10-32-21)22(35-34-19)30-9-12-2-6-17(26)16(8-12)25(27,28)29/h2-4,6,8,10,14,18H,1,5,7,9H2,(H,33,36)(H,37,38)(H2,30,34,35)/t14?,18-/m0/s1.

What are the key properties of (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid?

(1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid has a molecular weight of 528.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methylidene-1,2,3,5-tetrahydroindene-5-carboxylic acid is sourced from PubChem (CID 143588035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).