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

C32H29ClF3N7O2 — CID 166747076

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

7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 166747076) has the molecular formula C32H29ClF3N7O2 and a molecular weight of 636.08 g/mol. Its IUPAC name is 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166747076
• Molecular Formula: C32H29ClF3N7O2
• Molecular Weight: 636.08 g/mol
• Exact Mass: 635.20
• IUPAC Name: 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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(-c4cc(F)c(F)c(F)c4N)c(Cl)cc23)CC1C
• InChI: InChI=1S/C32H29ClF3N7O2/c1-6-23(44)42-10-9-41(14-17(42)5)30-19-11-21(33)28(18-12-22(34)24(35)25(36)26(18)38)40-31(19)43(32(45)20(30)13-37)29-16(4)7-8-39-27(29)15(2)3/h6-8,11-12,15,17H,1,9-10,14,38H2,2-5H3
• InChIKey: UJCIVNQWWNBOAM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 121.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.08
LogP ≤ 5	5.63
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_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 166747076) is 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(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(-c4cc(F)c(F)c(F)c4N)c(Cl)cc23)CC1C.

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

The InChIKey is UJCIVNQWWNBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O2/c1-6-23(44)42-10-9-41(14-17(42)5)30-19-11-21(33)28(18-12-22(34)24(35)25(36)26(18)38)40-31(19)43(32(45)20(30)13-37)29-16(4)7-8-39-27(29)15(2)3/h6-8,11-12,15,17H,1,9-10,14,38H2,2-5H3.

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

7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 636.08 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).