[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C18H14Cl2N4O3 — CID 7734997

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 7734997) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• PubChem CID: 7734997
• Molecular Formula: C18H14Cl2N4O3
• Molecular Weight: 405.24 g/mol
• Exact Mass: 404.04
• IUPAC Name: [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• SMILES: C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C18H14Cl2N4O3/c1-11(18(26)22-14-7-5-12(19)10-21-14)27-16(25)8-6-13-17(20)23-15-4-2-3-9-24(13)15/h2-11H,1H3,(H,21,22,26)/b8-6+/t11-/m0/s1
• InChIKey: CMWMJDIXQZLNQN-IOCXFXADSA-N
• XLogP: 3.62
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.24
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 7734997) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The InChIKey is CMWMJDIXQZLNQN-IOCXFXADSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-11(18(26)22-14-7-5-12(19)10-21-14)27-16(25)8-6-13-17(20)23-15-4-2-3-9-24(13)15/h2-11H,1H3,(H,21,22,26)/b8-6+/t11-/m0/s1.

What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 405.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 7734997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).