2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine

C42H45Cl5N8O8 — CID 165004870

About 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine

2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine (PubChem CID 165004870) has the molecular formula C42H45Cl5N8O8 and a molecular weight of 967.13 g/mol. Its IUPAC name is 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine
• PubChem CID: 165004870
• Molecular Formula: C42H45Cl5N8O8
• Molecular Weight: 967.13 g/mol
• Exact Mass: 964.18
• IUPAC Name: 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine
• SMILES: CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccnc(Cl)c3)c3n2CCC3)CCOCC1.Nc1ccnc(Cl)c1
• InChI: InChI=1S/C21H22Cl2N4O4.C16H18Cl2N2O4.C5H5ClN2/c1-21(5-9-31-10-6-21)26-20(30)18(28)17-16(23)15(13-3-2-8-27(13)17)19(29)25-12-4-7-24-14(22)11-12;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;6-5-3-4(7)1-2-8-5/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,26,30)(H,24,25,29);2-8H2,1H3,(H,19,23);1-3H,(H2,7,8)
• InChIKey: IUOITBJAHSJFRE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 218.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine?

The IUPAC name of 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine (CID 165004870) is 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine.

What is the SMILES notation for 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine?

The canonical SMILES for 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccnc(Cl)c3)c3n2CCC3)CCOCC1.Nc1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine?

The InChIKey is IUOITBJAHSJFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4.C16H18Cl2N2O4.C5H5ClN2/c1-21(5-9-31-10-6-21)26-20(30)18(28)17-16(23)15(13-3-2-8-27(13)17)19(29)25-12-4-7-24-14(22)11-12;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;6-5-3-4(7)1-2-8-5/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,26,30)(H,24,25,29);2-8H2,1H3,(H,19,23);1-3H,(H2,7,8).

What are the key properties of 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine?

2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine has a molecular weight of 967.13 g/mol, XLogP of 6.91, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-chloro-4-pyridinyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloropyridin-4-amine is sourced from PubChem (CID 165004870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).