(2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid

C26H19Br2Cl2N5O4 — CID 172745746

About (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid

(2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid (PubChem CID 172745746) has the molecular formula C26H19Br2Cl2N5O4 and a molecular weight of 696.18 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
• PubChem CID: 172745746
• Molecular Formula: C26H19Br2Cl2N5O4
• Molecular Weight: 696.18 g/mol
• Exact Mass: 692.92
• IUPAC Name: (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
• SMILES: Cc1cc(Cl)cc(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H19Br2Cl2N5O4/c1-13-9-15(29)11-16(24(36)32-19(26(38)39)10-14-5-2-3-6-17(14)27)22(13)33-25(37)20-12-21(28)34-35(20)23-18(30)7-4-8-31-23/h2-9,11-12,19H,10H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t19-/m0/s1
• InChIKey: JRVLPAFOQZGEFI-IBGZPJMESA-N
• XLogP: 6.09
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.18
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid (CID 172745746) is (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid is Cc1cc(Cl)cc(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid?

The InChIKey is JRVLPAFOQZGEFI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H19Br2Cl2N5O4/c1-13-9-15(29)11-16(24(36)32-19(26(38)39)10-14-5-2-3-6-17(14)27)22(13)33-25(37)20-12-21(28)34-35(20)23-18(30)7-4-8-31-23/h2-9,11-12,19H,10H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t19-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid?

(2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid has a molecular weight of 696.18 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid is sourced from PubChem (CID 172745746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).