2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide

C29H31Cl2N7O3 — CID 155468295

About 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide (PubChem CID 155468295) has the molecular formula C29H31Cl2N7O3 and a molecular weight of 596.52 g/mol. Its IUPAC name is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide
• PubChem CID: 155468295
• Molecular Formula: C29H31Cl2N7O3
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.19
• IUPAC Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide
• SMILES: CCC(C(=O)Nc1ccc2nn(CC3CC3)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
• InChI: InChI=1S/C29H31Cl2N7O3/c1-3-24(29(40)34-20-7-8-23-18(10-20)14-36(35-23)13-17-4-5-17)37-15-26(41-2)22(12-28(37)39)21-11-19(30)6-9-25(21)38(33)16-27(31)32/h6-12,14-17,24H,3-5,13,32-33H2,1-2H3,(H,34,40)/b27-16-
• InChIKey: QZYNOKBSIJUTBV-YUMHPJSZSA-N
• XLogP: 5.20
• TPSA: 133.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide?

The IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide (CID 155468295) is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide.

What is the SMILES notation for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide?

The canonical SMILES for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide is CCC(C(=O)Nc1ccc2nn(CC3CC3)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O.

What is the InChIKey of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide?

The InChIKey is QZYNOKBSIJUTBV-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H31Cl2N7O3/c1-3-24(29(40)34-20-7-8-23-18(10-20)14-36(35-23)13-17-4-5-17)37-15-26(41-2)22(12-28(37)39)21-11-19(30)6-9-25(21)38(33)16-27(31)32/h6-12,14-17,24H,3-5,13,32-33H2,1-2H3,(H,34,40)/b27-16-.

What are the key properties of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide?

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide has a molecular weight of 596.52 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide is sourced from PubChem (CID 155468295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).