7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

C32H28Cl4FN7O2 — CID 157253312

About 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 157253312) has the molecular formula C32H28Cl4FN7O2 and a molecular weight of 703.43 g/mol. Its IUPAC name is 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 157253312
• Molecular Formula: C32H28Cl4FN7O2
• Molecular Weight: 703.43 g/mol
• Exact Mass: 701.10
• IUPAC Name: 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(N)c(Cl)c(F)c4Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H28Cl4FN7O2/c1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-22(34)25(37)24(36)26(39)23(21)35)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3/h6-8,11,14,16H,1,9-10,13,39H2,2-5H3/t16-/m1/s1
• InChIKey: BAQBZMJQTPRJEK-MRXNPFEDSA-N
• XLogP: 7.31
• TPSA: 121.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.43
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 157253312) is 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(N)c(Cl)c(F)c4Cl)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The InChIKey is BAQBZMJQTPRJEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C32H28Cl4FN7O2/c1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-22(34)25(37)24(36)26(39)23(21)35)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3/h6-8,11,14,16H,1,9-10,13,39H2,2-5H3/t16-/m1/s1.

What are the key properties of 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 703.43 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-2,4,6-trichloro-5-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 157253312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).