N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide

C22H21Cl2N7O3 — CID 136928985

About N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide

N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide (PubChem CID 136928985) has the molecular formula C22H21Cl2N7O3 and a molecular weight of 502.36 g/mol. Its IUPAC name is N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide
• PubChem CID: 136928985
• Molecular Formula: C22H21Cl2N7O3
• Molecular Weight: 502.36 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide
• SMILES: [H]/N=C(\N)c1c(Cl)cnc(N2CC[C@@H](NC(=O)c3ccc(-c4ccc(=O)n(C)n4)cc3Cl)C2)c1O
• InChI: InChI=1S/C22H21Cl2N7O3/c1-30-17(32)5-4-16(29-30)11-2-3-13(14(23)8-11)22(34)28-12-6-7-31(10-12)21-19(33)18(20(25)26)15(24)9-27-21/h2-5,8-9,12,33H,6-7,10H2,1H3,(H3,25,26)(H,28,34)/t12-/m1/s1
• InChIKey: RTWPYGRPRXSALC-GFCCVEGCSA-N
• XLogP: 2.15
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide?

The IUPAC name of N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide (CID 136928985) is N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide.

What is the SMILES notation for N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide?

The canonical SMILES for N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide is [H]/N=C(\N)c1c(Cl)cnc(N2CC[C@@H](NC(=O)c3ccc(-c4ccc(=O)n(C)n4)cc3Cl)C2)c1O.

What is the InChIKey of N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide?

The InChIKey is RTWPYGRPRXSALC-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21Cl2N7O3/c1-30-17(32)5-4-16(29-30)11-2-3-13(14(23)8-11)22(34)28-12-6-7-31(10-12)21-19(33)18(20(25)26)15(24)9-27-21/h2-5,8-9,12,33H,6-7,10H2,1H3,(H3,25,26)(H,28,34)/t12-/m1/s1.

What are the key properties of N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide?

N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide has a molecular weight of 502.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide is sourced from PubChem (CID 136928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).