7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C93H78Cl6F9N21O6 — CID 163859316

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

7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 163859316) has the molecular formula C93H78Cl6F9N21O6 and a molecular weight of 1969.49 g/mol. Its IUPAC name is 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 163859316
• Molecular Formula: C93H78Cl6F9N21O6
• Molecular Weight: 1969.49 g/mol
• Exact Mass: 1965.44
• IUPAC Name: 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1
• InChI: InChI=1S/3C31H26Cl2F3N7O2/c3*1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-22(34)21(33)24(36)25(38)23(20)35)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h3*5-7,12,14H,1,8-11,38H2,2-4H3
• InChIKey: PBCHQOXKDDVNOO-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 363.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.49
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 163859316) is 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)c(Cl)cc23)CC1.

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

The InChIKey is PBCHQOXKDDVNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H26Cl2F3N7O2/c3*1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-22(34)21(33)24(36)25(38)23(20)35)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h3*5-7,12,14H,1,8-11,38H2,2-4H3.

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

7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 1969.49 g/mol, XLogP of 17.68, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-5-chloro-2,4,6-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 163859316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).