(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide

C27H21Cl2N9O2 — CID 126553794

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide (PubChem CID 126553794) has the molecular formula C27H21Cl2N9O2 and a molecular weight of 574.43 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide
• PubChem CID: 126553794
• Molecular Formula: C27H21Cl2N9O2
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.12
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide
• SMILES: O=C(Nc1n[nH]c2cccnc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
• InChI: InChI=1S/C27H21Cl2N9O2/c28-17-8-9-21(38-14-23(29)34-36-38)18(12-17)20-13-24(39)37(15-31-20)22(11-16-5-2-1-3-6-16)27(40)32-26-25-19(33-35-26)7-4-10-30-25/h1-10,12-15,22,34,36H,11H2,(H2,32,33,35,40)/t22-/m0/s1
• InChIKey: BOEWVSLSUXUGEC-QFIPXVFZSA-N
• XLogP: 4.12
• TPSA: 132.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide (CID 126553794) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide is O=C(Nc1n[nH]c2cccnc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide?

The InChIKey is BOEWVSLSUXUGEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21Cl2N9O2/c28-17-8-9-21(38-14-23(29)34-36-38)18(12-17)20-13-24(39)37(15-31-20)22(11-16-5-2-1-3-6-16)27(40)32-26-25-19(33-35-26)7-4-10-30-25/h1-10,12-15,22,34,36H,11H2,(H2,32,33,35,40)/t22-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide?

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide has a molecular weight of 574.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)propanamide is sourced from PubChem (CID 126553794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).